ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate

C37H52N4O6 — CID 146176146

IUPACethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate
SMILESCCOC(=O)CCNC(O)C[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCCC2)n1)[C@@H](C)C(C)C
InChIInChI=1S/C37H52N4O6/c1-6-46-35(43)20-21-38-34(42)23-29(26(4)25(2)3)39-37(44)30-22-31(41(40-30)28-16-11-8-12-17-28)36-32(45-5)18-13-19-33(36)47-24-27-14-9-7-10-15-27/h7,9-10,13-15,18-19,22,25-26,28-29,34,38,42H,6,8,11-12,16-17,20-21,23-24H2,1-5H3,(H,39,44)/t26-,29+,34?/m0/s1
InChIKeyNVTVVFREYOZWIP-RSPCEGKKSA-N
MW648.85 g/mol
LogP6.28
Rot. Bonds17

About ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate

ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate (PubChem CID 146176146) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate
PubChem CID146176146
Molecular FormulaC37H52N4O6
Molecular Weight648.85 g/mol
Exact Mass648.39
IUPAC Nameethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate
SMILESCCOC(=O)CCNC(O)C[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCCC2)n1)[C@@H](C)C(C)C
InChIInChI=1S/C37H52N4O6/c1-6-46-35(43)20-21-38-34(42)23-29(26(4)25(2)3)39-37(44)30-22-31(41(40-30)28-16-11-8-12-17-28)36-32(45-5)18-13-19-33(36)47-24-27-14-9-7-10-15-27/h7,9-10,13-15,18-19,22,25-26,28-29,34,38,42H,6,8,11-12,16-17,20-21,23-24H2,1-5H3,(H,39,44)/t26-,29+,34?/m0/s1
InChIKeyNVTVVFREYOZWIP-RSPCEGKKSA-N
XLogP6.28
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate with MolForge

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Related Compounds

N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 122414317
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
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 129226509
methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 118568873
methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 146176362
3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
CID 129220365
1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)-N-[(1S)-1-[2-(1,3-oxazol-2-ylmethylamino)-2-oxoethyl]-2-propan-2-ylcyclopropyl]pyrazole-3-carboxamide
CID 163702895
N-(1-amino-1-oxo-5-piperidin-1-ylpentan-3-yl)-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129204538
ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate
CID 139393473
N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226881
2-methylpropyl (E)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-(4-fluorophenyl)pent-3-enoate
CID 145329529
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568681

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate (CID 146176146) is ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate is CCOC(=O)CCNC(O)C[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(C2CCCCC2)n1)[C@@H](C)C(C)C.
What is the InChIKey of ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate?
The InChIKey is NVTVVFREYOZWIP-RSPCEGKKSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-6-46-35(43)20-21-38-34(42)23-29(26(4)25(2)3)39-37(44)30-22-31(41(40-30)28-16-11-8-12-17-28)36-32(45-5)18-13-19-33(36)47-24-27-14-9-7-10-15-27/h7,9-10,13-15,18-19,22,25-26,28-29,34,38,42H,6,8,11-12,16-17,20-21,23-24H2,1-5H3,(H,39,44)/t26-,29+,34?/m0/s1.
What are the key properties of ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate?
ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate has a molecular weight of 648.85 g/mol, XLogP of 6.28, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4S)-3-[[1-cyclohexyl-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-1-hydroxy-4,5-dimethylhexyl]amino]propanoate is sourced from PubChem (CID 146176146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).