Research chemical
CAS Number: 111844-17-8
![(2S)-2-[[(3S,6S,12S,18R,23R,26S)-18-[(2-Aminoacetyl)amino]-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-19,19-dimethyl-2,5,8,11,14,17,25-heptaoxo-20,21-dithia-1,4,7,10,13,16,24-heptazabicyclo[24.3.0]nonacosane-23-carbonyl]amino]propanoic acid molecular structure, CAS 111844-17-8](/structure-images/111844-17-8.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
15408298
Exact Mass
947.358936
InChIKey
ZIUBAOYWPQLZAL-SFHRIDMQSA-N
SMILES String
C[C@H](NC(=O)[C@@H]1CSSC(C)(C)[C@H](NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)O
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.
(2S)-2-[[(3S,6S,12S,18R,23R,26S)-18-[(2-Aminoacetyl)amino]-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-19,19-dimethyl-2,5,8,11,14,17,25-heptaoxo-20,21-dithia-1,4,7,10,13,16,24-heptazabicyclo[24.3.0]nonacosane-23-carbonyl]amino]propanoic acid is identified by CAS 111844-17-8, with molecular formula C35H57N13O14S2, molecular weight 948, InChIKey ZIUBAOYWPQLZAL-SFHRIDMQSA-N.
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Heavy atom count
64
H-bond acceptors
27
H-bond donors
17
Rotatable bonds
12
Ring count
2
Aromatic rings
0
Topological polar surface area
435.86 Ų
Computed LogP
-6.91
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
(2S)-2-[[(3S,6S,12S,18R,23R,26S)-18-[(2-Aminoacetyl)amino]-6-(carboxymethyl)-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-19,19-dimethyl-2,5,8,11,14,17,25-heptaoxo-20,21-dithia-1,4,7,10,13,16,24-heptazabicyclo[24. 3.
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.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.