4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide

C30H39N7O5S2 — CID 166614528

IUPAC4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C30H39N7O5S2/c1-20(2)26-28-34-27(21-8-5-4-6-9-21)35-37(28)18-17-36(30(40)22-11-13-23(14-12-22)44(31,41)42)16-7-10-25(38)32-24(15-19-43-3)29(39)33-26/h4-6,8-9,11-14,20,24,26H,7,10,15-19H2,1-3H3,(H,32,38)(H,33,39)(H2,31,41,42)/t24-,26+/m0/s1
InChIKeyMSSYKLWRBLPPMM-AZGAKELHSA-N
MW641.82 g/mol
LogP2.58
Rot. Bonds7

About 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide

4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide (PubChem CID 166614528) has the molecular formula C30H39N7O5S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide
PubChem CID166614528
Molecular FormulaC30H39N7O5S2
Molecular Weight641.82 g/mol
Exact Mass641.25
IUPAC Name4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C30H39N7O5S2/c1-20(2)26-28-34-27(21-8-5-4-6-9-21)35-37(28)18-17-36(30(40)22-11-13-23(14-12-22)44(31,41)42)16-7-10-25(38)32-24(15-19-43-3)29(39)33-26/h4-6,8-9,11-14,20,24,26H,7,10,15-19H2,1-3H3,(H,32,38)(H,33,39)(H2,31,41,42)/t24-,26+/m0/s1
InChIKeyMSSYKLWRBLPPMM-AZGAKELHSA-N
XLogP2.58
TPSA169.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.82
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,13R)-10-(2-methylsulfanylethyl)-4-[2-(4-methylsulfonylphenyl)acetyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615435
(10S,13R)-4-(2-amino-1,3-thiazole-5-carbonyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617063
(10S,13R)-10-(2-methylsulfanylethyl)-4-(1-oxo-2,3-dihydroindene-4-carbonyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621870
(10S)-4-[(2S)-2-amino-3-phenylpropanoyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;hydrochloride
CID 171710167
(10S,13R)-4-(2-methyl-1-benzofuran-7-carbonyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617351
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(E)-3-phenylprop-2-enoyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614848
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(1,2,4-triazol-1-yl)benzoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166613001
(10S,13R)-4-(5-methylhex-4-enoyl)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617736
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-4-[(3S)-piperidine-3-carbonyl]-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617914
(10S,13R)-4-[2-methyl-2-(4-methylanilino)propanoyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619086
(10S,13R)-4-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)furan-2-carbonyl]-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619687
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619609

Frequently Asked Questions

What is the IUPAC name of 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide?
The IUPAC name of 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide (CID 166614528) is 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide is CSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.
What is the InChIKey of 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide?
The InChIKey is MSSYKLWRBLPPMM-AZGAKELHSA-N. The full InChI is InChI=1S/C30H39N7O5S2/c1-20(2)26-28-34-27(21-8-5-4-6-9-21)35-37(28)18-17-36(30(40)22-11-13-23(14-12-22)44(31,41)42)16-7-10-25(38)32-24(15-19-43-3)29(39)33-26/h4-6,8-9,11-14,20,24,26H,7,10,15-19H2,1-3H3,(H,32,38)(H,33,39)(H2,31,41,42)/t24-,26+/m0/s1.
What are the key properties of 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide?
4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide has a molecular weight of 641.82 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10S,13R)-10-(2-methylsulfanylethyl)-8,11-dioxo-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166614528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).