(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

C32H44ClN7O3S — CID 171710167

IUPAC(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)[C@@H](N)Cc2ccccc2)CCn2nc(-c3ccccc3)nc2C(C(C)C)NC1=O.Cl
InChIInChI=1S/C32H43N7O3S.ClH/c1-22(2)28-30-36-29(24-13-8-5-9-14-24)37-39(30)19-18-38(32(42)25(33)21-23-11-6-4-7-12-23)17-10-15-27(40)34-26(16-20-43-3)31(41)35-28;/h4-9,11-14,22,25-26,28H,10,15-21,33H2,1-3H3,(H,34,40)(H,35,41);1H/t25-,26-,28?;/m0./s1
InChIKeyUCMYMLFDJHEUPG-FGUHLSOMSA-N
MW642.27 g/mol
LogP3.61
Rot. Bonds8

About (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

(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 (PubChem CID 171710167) has the molecular formula C32H44ClN7O3S and a molecular weight of 642.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171710167
Molecular FormulaC32H44ClN7O3S
Molecular Weight642.27 g/mol
Exact Mass641.29
IUPAC Name(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
SMILESCSCC[C@@H]1NC(=O)CCCN(C(=O)[C@@H](N)Cc2ccccc2)CCn2nc(-c3ccccc3)nc2C(C(C)C)NC1=O.Cl
InChIInChI=1S/C32H43N7O3S.ClH/c1-22(2)28-30-36-29(24-13-8-5-9-14-24)37-39(30)19-18-38(32(42)25(33)21-23-11-6-4-7-12-23)17-10-15-27(40)34-26(16-20-43-3)31(41)35-28;/h4-9,11-14,22,25-26,28H,10,15-21,33H2,1-3H3,(H,34,40)(H,35,41);1H/t25-,26-,28?;/m0./s1
InChIKeyUCMYMLFDJHEUPG-FGUHLSOMSA-N
XLogP3.61
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.27
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 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-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)-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,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)-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)-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-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-(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)-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-[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-[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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSCC[C@@H]1NC(=O)CCCN(C(=O)[C@@H](N)Cc2ccccc2)CCn2nc(-c3ccccc3)nc2C(C(C)C)NC1=O.Cl.
What is the InChIKey of (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?
The InChIKey is UCMYMLFDJHEUPG-FGUHLSOMSA-N. The full InChI is InChI=1S/C32H43N7O3S.ClH/c1-22(2)28-30-36-29(24-13-8-5-9-14-24)37-39(30)19-18-38(32(42)25(33)21-23-11-6-4-7-12-23)17-10-15-27(40)34-26(16-20-43-3)31(41)35-28;/h4-9,11-14,22,25-26,28H,10,15-21,33H2,1-3H3,(H,34,40)(H,35,41);1H/t25-,26-,28?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 642.27 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171710167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).