(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

C28H39N9O4 — CID 166624314

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nc(OC)n(C)n2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H39N9O4/c1-6-18(2)23-26(39)30-21(17-20-11-8-7-9-12-20)25-29-19(3)33-37(25)16-15-36(14-10-13-22(38)31-23)27(40)24-32-28(41-5)35(4)34-24/h7-9,11-12,18,21,23H,6,10,13-17H2,1-5H3,(H,30,39)(H,31,38)/t18-,21-,23-/m0/s1
InChIKeyPZBAIRLTCLMNIJ-HARLFGEKSA-N
MW565.68 g/mol
LogP1.59
Rot. Bonds6

About (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

(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 (PubChem CID 166624314) has the molecular formula C28H39N9O4 and a molecular weight of 565.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166624314
Molecular FormulaC28H39N9O4
Molecular Weight565.68 g/mol
Exact Mass565.31
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nc(OC)n(C)n2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H39N9O4/c1-6-18(2)23-26(39)30-21(17-20-11-8-7-9-12-20)25-29-19(3)33-37(25)16-15-36(14-10-13-22(38)31-23)27(40)24-32-28(41-5)35(4)34-24/h7-9,11-12,18,21,23H,6,10,13-17H2,1-5H3,(H,30,39)(H,31,38)/t18-,21-,23-/m0/s1
InChIKeyPZBAIRLTCLMNIJ-HARLFGEKSA-N
XLogP1.59
TPSA149.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (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 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]-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]-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-(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-[(2R)-oxolane-2-carbonyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623989
(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,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-[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
(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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2nc(OC)n(C)n2)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (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?
The InChIKey is PZBAIRLTCLMNIJ-HARLFGEKSA-N. The full InChI is InChI=1S/C28H39N9O4/c1-6-18(2)23-26(39)30-21(17-20-11-8-7-9-12-20)25-29-19(3)33-37(25)16-15-36(14-10-13-22(38)31-23)27(40)24-32-28(41-5)35(4)34-24/h7-9,11-12,18,21,23H,6,10,13-17H2,1-5H3,(H,30,39)(H,31,38)/t18-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 565.68 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166624314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).