(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide

C27H38N4O2 — CID 90130762

IUPAC(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@@H](O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18?,19?,21-,22-,23-/m0/s1
InChIKeySEBPCLRPUYJGQT-RXMRLAGRSA-N
MW450.63 g/mol
LogP5.26
Rot. Bonds7

About (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide

(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide (PubChem CID 90130762) has the molecular formula C27H38N4O2 and a molecular weight of 450.63 g/mol. Its IUPAC name is (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
PubChem CID90130762
Molecular FormulaC27H38N4O2
Molecular Weight450.63 g/mol
Exact Mass450.30
IUPAC Name(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2C[C@@H](O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1
InChIInChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18?,19?,21-,22-,23-/m0/s1
InChIKeySEBPCLRPUYJGQT-RXMRLAGRSA-N
XLogP5.26
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide with MolForge

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Related Compounds

(3r,4r)-4-[4-Cyclopropyl-5-[3-(2-Methylpropyl)cyclobutyl]-1,2,4-Triazol-3-Yl]-N-(2,4-Dimethylphenyl)-1-Ethanoyl-Pyrrolidine-3-Carboxamide
CID 121345502
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)propanamide
CID 90130771
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-5-hydroxypentanamide
CID 121346222
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N',N'-dimethylhexanediamide
CID 121345503
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-N'-methylhexanediamide
CID 121345913
3-[4-Cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-5-(2,4-dimethylanilino)-5-oxopentanoic acid
CID 121333594
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)hexanediamide
CID 121345693
4-[4-Cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-6-(2,4-dimethylanilino)-6-oxohexanoic acid
CID 121345824
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(1-methylazetidin-3-yl)propanamide
CID 121345955
(3S)-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-3-(3-hydroxycyclobutyl)propanamide
CID 121345985
3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N'-(2,4-dimethylphenyl)-N,N-dimethylpentanediamide
CID 144615396
3-[4-cyclopropyl-5-(4-methylpentyl)-1,2,4-triazol-3-yl]-5-(dimethylamino)-N-(2,4-dimethylphenyl)pentanamide
CID 148795928

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide (CID 90130762) is (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide is Cc1ccc(NC(=O)[C@H]2C[C@@H](O)C[C@@H]2c2nnc(C3CC(CC(C)C)C3)n2C2CC2)c(C)c1.
What is the InChIKey of (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide?
The InChIKey is SEBPCLRPUYJGQT-RXMRLAGRSA-N. The full InChI is InChI=1S/C27H38N4O2/c1-15(2)9-18-11-19(12-18)25-29-30-26(31(25)20-6-7-20)22-13-21(32)14-23(22)27(33)28-24-8-5-16(3)10-17(24)4/h5,8,10,15,18-23,32H,6-7,9,11-14H2,1-4H3,(H,28,33)/t18?,19?,21-,22-,23-/m0/s1.
What are the key properties of (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide?
(1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide has a molecular weight of 450.63 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-4-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 90130762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).