(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

C27H37N9O3 — CID 166621636

IUPAC(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2n[nH]nc2C)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H37N9O3/c1-5-17(2)23-26(38)29-21(16-20-10-7-6-8-11-20)25-28-19(4)33-36(25)15-14-35(13-9-12-22(37)30-23)27(39)24-18(3)31-34-32-24/h6-8,10-11,17,21,23H,5,9,12-16H2,1-4H3,(H,29,38)(H,30,37)(H,31,32,34)/t17-,21-,23-/m0/s1
InChIKeyRKAUBNAHVXHSHL-HYVJGQCMSA-N
MW535.65 g/mol
LogP1.88
Rot. Bonds5

About (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

(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 (PubChem CID 166621636) has the molecular formula C27H37N9O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166621636
Molecular FormulaC27H37N9O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Name(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
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2n[nH]nc2C)CCn2nc(C)nc2[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H37N9O3/c1-5-17(2)23-26(38)29-21(16-20-10-7-6-8-11-20)25-28-19(4)33-36(25)15-14-35(13-9-12-22(37)30-23)27(39)24-18(3)31-34-32-24/h6-8,10-11,17,21,23H,5,9,12-16H2,1-4H3,(H,29,38)(H,30,37)(H,31,32,34)/t17-,21-,23-/m0/s1
InChIKeyRKAUBNAHVXHSHL-HYVJGQCMSA-N
XLogP1.88
TPSA150.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (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 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-(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-(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]-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]-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]-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,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-[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,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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)c2n[nH]nc2C)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-(5-methyl-2H-triazole-4-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is RKAUBNAHVXHSHL-HYVJGQCMSA-N. The full InChI is InChI=1S/C27H37N9O3/c1-5-17(2)23-26(38)29-21(16-20-10-7-6-8-11-20)25-28-19(4)33-36(25)15-14-35(13-9-12-22(37)30-23)27(39)24-18(3)31-34-32-24/h6-8,10-11,17,21,23H,5,9,12-16H2,1-4H3,(H,29,38)(H,30,37)(H,31,32,34)/t17-,21-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 535.65 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 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-(5-methyl-2H-triazole-4-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166621636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).