(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid

C29H41ClN4O3 — CID 121345771

IUPAC(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2nnc(C3CC(CC(C)(C)C(C)C)C3)n2C2CC2)c(Cl)c1
InChIInChI=1S/C29H41ClN4O3/c1-17(2)29(4,5)16-19-13-21(14-19)28-33-32-27(34(28)22-8-9-22)20(7-11-26(36)37)15-25(35)31-24-10-6-18(3)12-23(24)30/h6,10,12,17,19-22H,7-9,11,13-16H2,1-5H3,(H,31,35)(H,36,37)/t19?,20-,21?/m0/s1
InChIKeyDULAIQZDYCUYDM-KBWCOIMZSA-N
MW529.13 g/mol
LogP7.12
Rot. Bonds12

About (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid

(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid (PubChem CID 121345771) has the molecular formula C29H41ClN4O3 and a molecular weight of 529.13 g/mol. Its IUPAC name is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
PubChem CID121345771
Molecular FormulaC29H41ClN4O3
Molecular Weight529.13 g/mol
Exact Mass528.29
IUPAC Name(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid
SMILESCc1ccc(NC(=O)C[C@H](CCC(=O)O)c2nnc(C3CC(CC(C)(C)C(C)C)C3)n2C2CC2)c(Cl)c1
InChIInChI=1S/C29H41ClN4O3/c1-17(2)29(4,5)16-19-13-21(14-19)28-33-32-27(34(28)22-8-9-22)20(7-11-26(36)37)15-25(35)31-24-10-6-18(3)12-23(24)30/h6,10,12,17,19-22H,7-9,11,13-16H2,1-5H3,(H,31,35)(H,36,37)/t19?,20-,21?/m0/s1
InChIKeyDULAIQZDYCUYDM-KBWCOIMZSA-N
XLogP7.12
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.13
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid?
The IUPAC name of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid (CID 121345771) is (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid.
What is the SMILES notation for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid?
The canonical SMILES for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid is Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2nnc(C3CC(CC(C)(C)C(C)C)C3)n2C2CC2)c(Cl)c1.
What is the InChIKey of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid?
The InChIKey is DULAIQZDYCUYDM-KBWCOIMZSA-N. The full InChI is InChI=1S/C29H41ClN4O3/c1-17(2)29(4,5)16-19-13-21(14-19)28-33-32-27(34(28)22-8-9-22)20(7-11-26(36)37)15-25(35)31-24-10-6-18(3)12-23(24)30/h6,10,12,17,19-22H,7-9,11,13-16H2,1-5H3,(H,31,35)(H,36,37)/t19?,20-,21?/m0/s1.
What are the key properties of (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid?
(4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid has a molecular weight of 529.13 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2,3-trimethylbutyl)cyclobutyl]-1,2,4-triazol-3-yl]-6-oxohexanoic acid is sourced from PubChem (CID 121345771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).