(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C36H44ClN7O3 — CID 165426997

IUPAC(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
InChIInChI=1S/C36H44ClN7O3/c1-23(2)20-30-33-39-24(3)42-44(33)19-18-43(35(47)36(15-7-16-36)26-11-13-27(37)14-12-26)17-6-10-32(45)40-31(34(46)41-30)21-25-22-38-29-9-5-4-8-28(25)29/h4-5,8-9,11-14,22-23,30-31,38H,6-7,10,15-21H2,1-3H3,(H,40,45)(H,41,46)/t30-,31+/m0/s1
InChIKeyMVNJUSOEJZRELS-IOWSJCHKSA-N
MW658.25 g/mol
LogP5.40
Rot. Bonds6

About (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 165426997) has the molecular formula C36H44ClN7O3 and a molecular weight of 658.25 g/mol. Its IUPAC name is (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID165426997
Molecular FormulaC36H44ClN7O3
Molecular Weight658.25 g/mol
Exact Mass657.32
IUPAC Name(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C
InChIInChI=1S/C36H44ClN7O3/c1-23(2)20-30-33-39-24(3)42-44(33)19-18-43(35(47)36(15-7-16-36)26-11-13-27(37)14-12-26)17-6-10-32(45)40-31(34(46)41-30)21-25-22-38-29-9-5-4-8-28(25)29/h4-5,8-9,11-14,22-23,30-31,38H,6-7,10,15-21H2,1-3H3,(H,40,45)(H,41,46)/t30-,31+/m0/s1
InChIKeyMVNJUSOEJZRELS-IOWSJCHKSA-N
XLogP5.40
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.25
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-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

(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617516
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
formic acid;(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[2-(1-methylindol-3-yl)sulfanylacetyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 171331080
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methyl-2-phenylimidazole-4-carbonyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620197
(1S,4R)-4-benzyl-12-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166623779
(10S,13R)-10-benzyl-4-(5-chloro-1H-indole-2-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619420
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(2-methylpropanoyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616942
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617838
(10S,13R)-10-benzyl-16-methyl-13-propan-2-yl-4-[2-(tetrazol-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166612487
2-[(2R,8R,11S,14R)-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10626877
(10S,13R)-10-benzyl-4-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-16-methyl-13-propan-2-yl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione;formic acid
CID 171331060

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 165426997) is (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)C1(c3ccc(Cl)cc3)CCC1)CCCC(=O)N[C@H](Cc1c[nH]c3ccccc13)C(=O)N[C@H]2CC(C)C.
What is the InChIKey of (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is MVNJUSOEJZRELS-IOWSJCHKSA-N. The full InChI is InChI=1S/C36H44ClN7O3/c1-23(2)20-30-33-39-24(3)42-44(33)19-18-43(35(47)36(15-7-16-36)26-11-13-27(37)14-12-26)17-6-10-32(45)40-31(34(46)41-30)21-25-22-38-29-9-5-4-8-28(25)29/h4-5,8-9,11-14,22-23,30-31,38H,6-7,10,15-21H2,1-3H3,(H,40,45)(H,41,46)/t30-,31+/m0/s1.
What are the key properties of (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 658.25 g/mol, XLogP of 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-4-[1-(4-chlorophenyl)cyclobutanecarbonyl]-10-(1H-indol-3-ylmethyl)-16-methyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 165426997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).