(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

C38H47N7O4S — CID 166619687

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(CN3CCc4ccccc4C3)o2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C38H47N7O4S/c1-26(2)34-36-41-35(28-11-5-4-6-12-28)42-45(36)22-21-44(19-9-14-33(46)39-31(18-23-50-3)37(47)40-34)38(48)32-16-15-30(49-32)25-43-20-17-27-10-7-8-13-29(27)24-43/h4-8,10-13,15-16,26,31,34H,9,14,17-25H2,1-3H3,(H,39,46)(H,40,47)/t31-,34+/m0/s1
InChIKeyVKLDIWKHIQFYBS-AFPLUKJUSA-N
MW697.91 g/mol
LogP5.08
Rot. Bonds8

About (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

(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 (PubChem CID 166619687) has the molecular formula C38H47N7O4S and a molecular weight of 697.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166619687
Molecular FormulaC38H47N7O4S
Molecular Weight697.91 g/mol
Exact Mass697.34
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(CN3CCc4ccccc4C3)o2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C38H47N7O4S/c1-26(2)34-36-41-35(28-11-5-4-6-12-28)42-45(36)22-21-44(19-9-14-33(46)39-31(18-23-50-3)37(47)40-34)38(48)32-16-15-30(49-32)25-43-20-17-27-10-7-8-13-29(27)24-43/h4-8,10-13,15-16,26,31,34H,9,14,17-25H2,1-3H3,(H,39,46)(H,40,47)/t31-,34+/m0/s1
InChIKeyVKLDIWKHIQFYBS-AFPLUKJUSA-N
XLogP5.08
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.91
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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)-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-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 166622956
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
(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-[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)-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)-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)-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)CCCN(C(=O)c2ccc(CN3CCc4ccccc4C3)o2)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.
What is the InChIKey of (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?
The InChIKey is VKLDIWKHIQFYBS-AFPLUKJUSA-N. The full InChI is InChI=1S/C38H47N7O4S/c1-26(2)34-36-41-35(28-11-5-4-6-12-28)42-45(36)22-21-44(19-9-14-33(46)39-31(18-23-50-3)37(47)40-34)38(48)32-16-15-30(49-32)25-43-20-17-27-10-7-8-13-29(27)24-43/h4-8,10-13,15-16,26,31,34H,9,14,17-25H2,1-3H3,(H,39,46)(H,40,47)/t31-,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 697.91 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166619687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).