N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide

C27H34N6O3 — CID 23648339

IUPACN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C27H34N6O3/c1-36-24-13-9-22(10-14-24)29-15-16-30-27(35)25(17-20-5-3-2-4-6-20)32-26(34)21-7-11-23(12-8-21)33-19-28-18-31-33/h7-14,18-20,25,29H,2-6,15-17H2,1H3,(H,30,35)(H,32,34)/t25-/m0/s1
InChIKeyKOLZVLRWUSMIPM-VWLOTQADSA-N
MW490.61 g/mol
LogP3.57
Rot. Bonds11

About N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide

N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 23648339) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID23648339
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC NameN-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C27H34N6O3/c1-36-24-13-9-22(10-14-24)29-15-16-30-27(35)25(17-20-5-3-2-4-6-20)32-26(34)21-7-11-23(12-8-21)33-19-28-18-31-33/h7-14,18-20,25,29H,2-6,15-17H2,1H3,(H,30,35)(H,32,34)/t25-/m0/s1
InChIKeyKOLZVLRWUSMIPM-VWLOTQADSA-N
XLogP3.57
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide (CID 23648339) is N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is KOLZVLRWUSMIPM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-36-24-13-9-22(10-14-24)29-15-16-30-27(35)25(17-20-5-3-2-4-6-20)32-26(34)21-7-11-23(12-8-21)33-19-28-18-31-33/h7-14,18-20,25,29H,2-6,15-17H2,1H3,(H,30,35)(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide?
N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 490.61 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[2-(4-methoxyanilino)ethylamino]-1-oxopropan-2-yl]-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 23648339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).