methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate

C26H38N4O6 — CID 58624518

IUPACmethyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate
SMILESCOC(=O)n1cc(CCO)c(C(CCCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H38N4O6/c1-25(2,3)36-23(33)28-26(4,5)22(32)27-20(14-10-13-18-11-8-7-9-12-18)21-19(15-16-31)17-30(29-21)24(34)35-6/h7-9,11-12,17,20,31H,10,13-16H2,1-6H3,(H,27,32)(H,28,33)
InChIKeySLNSXPSLUHCUPV-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.52
Rot. Bonds10

About methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate

methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate (PubChem CID 58624518) has the molecular formula C26H38N4O6 and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate
PubChem CID58624518
Molecular FormulaC26H38N4O6
Molecular Weight502.61 g/mol
Exact Mass502.28
IUPAC Namemethyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate
SMILESCOC(=O)n1cc(CCO)c(C(CCCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C26H38N4O6/c1-25(2,3)36-23(33)28-26(4,5)22(32)27-20(14-10-13-18-11-8-7-9-12-18)21-19(15-16-31)17-30(29-21)24(34)35-6/h7-9,11-12,17,20,31H,10,13-16H2,1-6H3,(H,27,32)(H,28,33)
InChIKeySLNSXPSLUHCUPV-UHFFFAOYSA-N
XLogP3.52
TPSA131.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[5-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]-1,2,4-triazol-1-yl]ethyl N-(3-hydroxypropyl)carbamate
CID 58624592
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
(2R)-3-benzylsulfanyl-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141077071
tert-butyl N-[1-[[(2R)-1-[[1-[3-(4-methoxyphenyl)propyl]pyrrol-3-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 153179489
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-phenylpentanoic acid
CID 174469456
tert-butyl N-[1-[[1-[[1-[1-(4-methoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]pyrazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711341
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-5-phenyl-1-spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpentan-2-yl]amino]propan-2-yl]carbamate
CID 67612703
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 59975894

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate?
The IUPAC name of methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate (CID 58624518) is methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate is COC(=O)n1cc(CCO)c(C(CCCc2ccccc2)NC(=O)C(C)(C)NC(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate?
The InChIKey is SLNSXPSLUHCUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6/c1-25(2,3)36-23(33)28-26(4,5)22(32)27-20(14-10-13-18-11-8-7-9-12-18)21-19(15-16-31)17-30(29-21)24(34)35-6/h7-9,11-12,17,20,31H,10,13-16H2,1-6H3,(H,27,32)(H,28,33).
What are the key properties of methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate?
methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxyethyl)-3-[1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutyl]pyrazole-1-carboxylate is sourced from PubChem (CID 58624518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).