(10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C34H42N8O4S — CID 166616459

IUPAC(10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)CCn2cnc3ccccc3c2=O)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C34H42N8O4S/c1-23(2)30-32-38-31(24-10-5-4-6-11-24)39-42(32)20-19-40(17-9-14-28(43)36-27(16-21-47-3)33(45)37-30)29(44)15-18-41-22-35-26-13-8-7-12-25(26)34(41)46/h4-8,10-13,22-23,27,30H,9,14-21H2,1-3H3,(H,36,43)(H,37,45)/t27-,30+/m0/s1
InChIKeyCJSLDQTUEACXRD-BHBYDHKZSA-N
MW658.83 g/mol
LogP3.42
Rot. Bonds8

About (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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 166616459) has the molecular formula C34H42N8O4S and a molecular weight of 658.83 g/mol. Its IUPAC name is (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166616459
Molecular FormulaC34H42N8O4S
Molecular Weight658.83 g/mol
Exact Mass658.30
IUPAC Name(10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)CCn2cnc3ccccc3c2=O)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O
InChIInChI=1S/C34H42N8O4S/c1-23(2)30-32-38-31(24-10-5-4-6-11-24)39-42(32)20-19-40(17-9-14-28(43)36-27(16-21-47-3)33(45)37-30)29(44)15-18-41-22-35-26-13-8-7-12-25(26)34(41)46/h4-8,10-13,22-23,27,30H,9,14-21H2,1-3H3,(H,36,43)(H,37,45)/t27-,30+/m0/s1
InChIKeyCJSLDQTUEACXRD-BHBYDHKZSA-N
XLogP3.42
TPSA144.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-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-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
(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
(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)-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)-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-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)-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)-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-[1-(2-ethoxyacetyl)piperidine-4-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 166618111
(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-(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

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-16-phenyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166616459) is (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)CCn2cnc3ccccc3c2=O)CCn2nc(-c3ccccc3)nc2[C@@H](C(C)C)NC1=O.
What is the InChIKey of (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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 CJSLDQTUEACXRD-BHBYDHKZSA-N. The full InChI is InChI=1S/C34H42N8O4S/c1-23(2)30-32-38-31(24-10-5-4-6-11-24)39-42(32)20-19-40(17-9-14-28(43)36-27(16-21-47-3)33(45)37-30)29(44)15-18-41-22-35-26-13-8-7-12-25(26)34(41)46/h4-8,10-13,22-23,27,30H,9,14-21H2,1-3H3,(H,36,43)(H,37,45)/t27-,30+/m0/s1.
What are the key properties of (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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 658.83 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-10-(2-methylsulfanylethyl)-4-[3-(4-oxoquinazolin-3-yl)propanoyl]-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 166616459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).