Research chemical
CAS Number: 2055896-98-3
![N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[2-[[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-5-yl]oxy]ethyl]dimethylammonio]methyl]phenyl]-L-ornithinamide molecular structure, CAS 2055896-98-3](/structure-images/2055896-98-3.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
139035080
Exact Mass
1018.459377
InChIKey
XPOJSPASJJBTCF-MUYWJSLASA-O
IUPAC Name
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl-[2-[[2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]oxy]ethyl]-dimethylazanium
SMILES String
CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[N+](C)(C)CCOc2ccc3[nH]c(C(=O)N4C[C@@H](CCl)c5c4cc(O)c4ccccc54)cc3c2)cc1
Catalog navigation
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N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[2-[[2-[[(1S)-1-(chloromethyl)-1,2-dihydro-5-hydroxy-3H-benz[e]indol-3-yl]carbonyl]-1H-indol-5-yl]oxy]ethyl]dimethylammonio]methyl]phenyl]-L-ornithinamide is identified by CAS 2055896-98-3, with molecular formula C54H65ClN9O9+, molecular weight 1019.6, InChIKey XPOJSPASJJBTCF-MUYWJSLASA-O.
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
73
H-bond acceptors
18
H-bond donors
8
Rotatable bonds
24
Ring count
7
Aromatic rings
5
Topological polar surface area
245.36 Ų
Computed LogP
6.16
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
60 g/mol, PubChem CID 139035080.
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.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.