S 2613
TL;DR: S 2613 (CAS 9004-89-1) is a chemical compound with molecular formula C37H57N11O9 and molecular weight 799.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S 2613
tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Also Known As: Cid 134727, Boc-ile-glu-piperidyl-gly-arg-isoluminol, S 2613, S-2613, tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
| Molecular Formula | C37H57N11O9 |
|---|---|
| Molecular Weight | 799.43 g/mol |
| LogP | 0.3 |
| Topological Polar Surface Area | 303.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 19 |
| Exact Mass | 799.4341 |
| Heavy Atoms | 57 |
| Complexity | 1510.0 |
Chemical Identifiers
| CAS Number | 9004-89-1 |
|---|---|
| SMILES | CC[C@H](C)[C@@H](C(=O)N(C(=O)CNC(=O)[C@H](CCC(=O)N1CCCCC1)N)C(=O)[C@H](CCCN=C(N)N)NC2=CC3=C(C=C2)C(=O)NNC3=O)NC(=O)OC(C)(C)C |
| InChIKey | RMPZEGFRAXPBPF-KXDOSHFCSA-N |
Product Overview
S 2613 (CAS 9004-89-1), with molecular formula C37H57N11O9 and molecular weight 799.43 g/mol. IUPAC: tert-butyl N-[(2S,3S)-1-[[2-[[(2S)-2-amino-5-oxo-5-piperidin-1-ylpentanoyl]amino]acetyl]-[(2S)-5-(diaminomethylideneamino)-2-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)amino]pentanoyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
Chemical Property Profile of S 2613
Property Insights of S 2613
The XLogP value of 0.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for S 2613. The TPSA of 303.0 Ų indicates high polarity, suggesting S 2613 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S 2613 has 8 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of S 2613?
The CAS number of S 2613 is 9004-89-1.
What is the molecular formula of S 2613?
The molecular formula of S 2613 is C37H57N11O9.
What is the molecular weight of S 2613?
The molecular weight of S 2613 is 799.43 g/mol.
Where can I buy S 2613?
You can request a quote for S 2613 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S 2613?
Yes, KEHONG BIO provides custom synthesis services for S 2613 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.