Research chemical
CAS Number: 2790413-59-9
![5-[[(2R)-1-[[(5R)-5-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-aminophenyl)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carboxypentyl]amino]-4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid molecular structure, CAS 2790413-59-9](/structure-images/2790413-59-9.png?v=struct-v2)
Product details
PubChem CID
175678588
Exact Mass
1849.720656
InChIKey
YPKWNBDTFXWSLZ-CHJDRSDMSA-N
SMILES String
Nc1ccc(C[C@H](NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCCNC(=O)[C@@H](CC(=O)NCCC[C@@H](NC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)NC(=O)c2cc(C(=O)O)cc(C(=O)O)c2)C(=O)O)cc1
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
5-[[(2R)-1-[[(5R)-5-[[(2R)-2-[[(2R)-2-[[(2S)-3-(4-aminophenyl)-2-[[(4R)-4-carboxy-4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-carboxypentyl]amino]-4-[[(4R)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]butanoyl]amino]butyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]benzene-1,3-dicarboxylic acid is identified by CAS 2790413-59-9, with molecular formula C85H107N15O32, molecular weight 1850.8, InChIKey YPKWNBDTFXWSLZ-CHJDRSDMSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
For laboratory research and professional procurement workflows.
Heavy atom count
132
H-bond acceptors
47
H-bond donors
24
Rotatable bonds
53
Ring count
6
Aromatic rings
5
Topological polar surface area
743.44 Ų
Computed LogP
-1.92
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
No
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Structural features
80 g/mol, PubChem CID 175678588.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.