(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C36H50N8O3 — CID 166621217

IUPAC(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C36H50N8O3/c1-5-27(3)34-36(47)38-31(24-29-12-7-6-8-13-29)35-37-28(4)40-44(35)22-21-43(16-10-15-32(45)39-34)33(46)25-41-17-19-42(20-18-41)30-14-9-11-26(2)23-30/h6-9,11-14,23,27,31,34H,5,10,15-22,24-25H2,1-4H3,(H,38,47)(H,39,45)/t27-,31-,34-/m0/s1
InChIKeyVYZPWZGISHMXOR-IHZCURHOSA-N
MW642.85 g/mol
LogP3.27
Rot. Bonds7

About (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166621217) has the molecular formula C36H50N8O3 and a molecular weight of 642.85 g/mol. Its IUPAC name is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166621217
Molecular FormulaC36H50N8O3
Molecular Weight642.85 g/mol
Exact Mass642.40
IUPAC Name(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C36H50N8O3/c1-5-27(3)34-36(47)38-31(24-29-12-7-6-8-13-29)35-37-28(4)40-44(35)22-21-43(16-10-15-32(45)39-34)33(46)25-41-17-19-42(20-18-41)30-14-9-11-26(2)23-30/h6-9,11-14,23,27,31,34H,5,10,15-22,24-25H2,1-4H3,(H,38,47)(H,39,45)/t27-,31-,34-/m0/s1
InChIKeyVYZPWZGISHMXOR-IHZCURHOSA-N
XLogP3.27
TPSA115.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.85
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-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,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,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166614249
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(5-methyl-2H-triazole-4-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621636
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(2,4,5-trimethoxybenzoyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620002
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(5-methoxy-1-methyl-1,2,4-triazole-3-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166624314
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(2,3-dimethylquinoxaline-6-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617747
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615437
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620657
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-4-(1,3-dihydro-2-benzofuran-4-carbonyl)-16-methyl-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620112
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623089
(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
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337924

Frequently Asked Questions

What is the IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166621217) is (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3cccc(C)c3)CC2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is VYZPWZGISHMXOR-IHZCURHOSA-N. The full InChI is InChI=1S/C36H50N8O3/c1-5-27(3)34-36(47)38-31(24-29-12-7-6-8-13-29)35-37-28(4)40-44(35)22-21-43(16-10-15-32(45)39-34)33(46)25-41-17-19-42(20-18-41)30-14-9-11-26(2)23-30/h6-9,11-14,23,27,31,34H,5,10,15-22,24-25H2,1-4H3,(H,38,47)(H,39,45)/t27-,31-,34-/m0/s1.
What are the key properties of (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 642.85 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166621217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).