Research chemical
CAS Number: 400716-78-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
131853490
Exact Mass
2132.074693
InChIKey
JMMXTBIZFWHZNK-KEVVOMHPSA-N
IUPAC Name
(4S)-4-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-oxo-4-[2-[(5-sulfonaphthalen-1-yl)amino]ethylamino]butanoyl]amino]-6-aminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-6-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]hexanoyl]amino]-5-amino-5-oxopentanoic acid
SMILES String
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)c1ccc(N=Nc2ccc(N(C)C)cc2)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
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.
Ac-Glu-Asp(EDANS)-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Gly-Lys(DABCYL)-Glu-NH2 is identified by CAS 400716-78-1, with molecular formula C104H146N24O23S, molecular weight 2132.5, InChIKey JMMXTBIZFWHZNK-KEVVOMHPSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
152
H-bond acceptors
47
H-bond donors
26
Rotatable bonds
65
Ring count
7
Aromatic rings
6
Topological polar surface area
727.68 Ų
Computed LogP
2.78
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
Ac-Glu-Asp(EDANS)-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Gly-Lys(DABCYL)-Glu-NH2 (CAS 400716-78-1) is maintained as a commercial cas reference with formula C104H146N24O23S, molecular weight 2132. 50 g/mol, PubChem CID 131853490.
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.