Research chemical
CAS Number: 3029114-39-1
Product details
For laboratory research and professional procurement workflows.
PubChem CID
177675001
Exact Mass
953.444717
InChIKey
OBYLUNXVVTXBEN-ZCSAREPQSA-N
IUPAC Name
[4-[[(2S)-2-[[(2S)-2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
SMILES String
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN)C(C)C)cc1)CC3
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Aminocaproyl-Val-Cit-PABC-Exatecan TFA salt is identified by CAS 3029114-39-1, with molecular formula C49H60FN9O10, molecular weight 954.1, InChIKey OBYLUNXVVTXBEN-ZCSAREPQSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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.
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
69
H-bond acceptors
19
H-bond donors
10
Rotatable bonds
19
Ring count
7
Aromatic rings
4
Topological polar surface area
288.19 Ų
Computed LogP
3.97
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
Aminocaproyl-Val-Cit-PABC-Exatecan TFA salt (CAS 3029114-39-1) is maintained as a commercial cas reference with formula C49H60FN9O10, molecular weight 954. 10 g/mol, PubChem CID 177675001.
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.