N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide

C72H100N8O8 — CID 161223028

IUPACN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide
SMILESCCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCC(C)CC2)n1.CCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCC(C)C2)n1
InChIInChI=1S/2C36H50N4O4/c1-6-7-19-37-34(41)22-28(20-25(2)3)38-36(42)30-23-31(40(39-30)29-16-11-13-26(4)21-29)35-32(43-5)17-12-18-33(35)44-24-27-14-9-8-10-15-27;1-6-7-20-37-34(41)22-28(21-25(2)3)38-36(42)30-23-31(40(39-30)29-18-16-26(4)17-19-29)35-32(43-5)14-11-15-33(35)44-24-27-12-9-8-10-13-27/h8-10,12,14-15,17-18,23,25-26,28-29H,6-7,11,13,16,19-22,24H2,1-5H3,(H,37,41)(H,38,42);8-15,23,25-26,28-29H,6-7,16-22,24H2,1-5H3,(H,37,41)(H,38,42)/t2*26?,28-,29?/m00/s1
InChIKeyUXTNZAIUQWFVOX-QBTRAKIISA-N
MW1205.64 g/mol
LogP14.68
Rot. Bonds30

About N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide

N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide (PubChem CID 161223028) has the molecular formula C72H100N8O8 and a molecular weight of 1205.64 g/mol. Its IUPAC name is N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide
PubChem CID161223028
Molecular FormulaC72H100N8O8
Molecular Weight1205.64 g/mol
Exact Mass1204.77
IUPAC NameN-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide
SMILESCCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCC(C)CC2)n1.CCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCC(C)C2)n1
InChIInChI=1S/2C36H50N4O4/c1-6-7-19-37-34(41)22-28(20-25(2)3)38-36(42)30-23-31(40(39-30)29-16-11-13-26(4)21-29)35-32(43-5)17-12-18-33(35)44-24-27-14-9-8-10-15-27;1-6-7-20-37-34(41)22-28(21-25(2)3)38-36(42)30-23-31(40(39-30)29-18-16-26(4)17-19-29)35-32(43-5)14-11-15-33(35)44-24-27-12-9-8-10-13-27/h8-10,12,14-15,17-18,23,25-26,28-29H,6-7,11,13,16,19-22,24H2,1-5H3,(H,37,41)(H,38,42);8-15,23,25-26,28-29H,6-7,16-22,24H2,1-5H3,(H,37,41)(H,38,42)/t2*26?,28-,29?/m00/s1
InChIKeyUXTNZAIUQWFVOX-QBTRAKIISA-N
XLogP14.68
TPSA188.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.64
LogP ≤ 514.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide (CID 161223028) is N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide is CCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCC(C)CC2)n1.CCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCC(C)C2)n1.
What is the InChIKey of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide?
The InChIKey is UXTNZAIUQWFVOX-QBTRAKIISA-N. The full InChI is InChI=1S/2C36H50N4O4/c1-6-7-19-37-34(41)22-28(20-25(2)3)38-36(42)30-23-31(40(39-30)29-16-11-13-26(4)21-29)35-32(43-5)17-12-18-33(35)44-24-27-14-9-8-10-15-27;1-6-7-20-37-34(41)22-28(21-25(2)3)38-36(42)30-23-31(40(39-30)29-18-16-26(4)17-19-29)35-32(43-5)14-11-15-33(35)44-24-27-12-9-8-10-13-27/h8-10,12,14-15,17-18,23,25-26,28-29H,6-7,11,13,16,19-22,24H2,1-5H3,(H,37,41)(H,38,42);8-15,23,25-26,28-29H,6-7,16-22,24H2,1-5H3,(H,37,41)(H,38,42)/t2*26?,28-,29?/m00/s1.
What are the key properties of N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide?
N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide has a molecular weight of 1205.64 g/mol, XLogP of 14.68, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(3-methylcyclohexyl)pyrazole-3-carboxamide;N-[(3S)-1-(butylamino)-5-methyl-1-oxohexan-3-yl]-5-(2-methoxy-6-phenylmethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carboxamide is sourced from PubChem (CID 161223028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).