methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

C31H41N5O4 — CID 146224011

IUPACmethyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
SMILESCOC(=O)N(CCCC(C1CC1)N1C(=O)C(CC(C)C)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H41N5O4/c1-21(2)20-31(24-13-8-5-9-14-24)28(38)36(29(33)34-31)26(23-16-17-23)15-10-18-35(30(39)40-3)27(37)25(32)19-22-11-6-4-7-12-22/h4-9,11-14,21,23,25-26H,10,15-20,32H2,1-3H3,(H2,33,34)/t25-,26?,31?/m0/s1
InChIKeyPYQJHMXWQPEMDX-UHTKEHJDSA-N
MW547.70 g/mol
LogP3.81
Rot. Bonds12

About methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate

methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (PubChem CID 146224011) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
PubChem CID146224011
Molecular FormulaC31H41N5O4
Molecular Weight547.70 g/mol
Exact Mass547.32
IUPAC Namemethyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
SMILESCOC(=O)N(CCCC(C1CC1)N1C(=O)C(CC(C)C)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C31H41N5O4/c1-21(2)20-31(24-13-8-5-9-14-24)28(38)36(29(33)34-31)26(23-16-17-23)15-10-18-35(30(39)40-3)27(37)25(32)19-22-11-6-4-7-12-22/h4-9,11-14,21,23,25-26H,10,15-20,32H2,1-3H3,(H2,33,34)/t25-,26?,31?/m0/s1
InChIKeyPYQJHMXWQPEMDX-UHTKEHJDSA-N
XLogP3.81
TPSA131.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[(2S)-2-amino-3-(3-chlorophenyl)propanoyl]-N-[(3R)-6-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-2-methylhexan-3-yl]carbamate
CID 146224016
methyl N-[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]carbamate
CID 146223995
methyl N-[(2S)-2-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]carbamate
CID 146223979
methyl N-[(2S)-1-[[5-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-1-cyclopropylpentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 146223963
methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptylamino]-3-(3-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 134588632
methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]hexylamino]-3-(2-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 134588953
2-amino-3-[(7S)-7-amino-6-oxo-8-phenyloctyl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
CID 162054517
(2R)-2-amino-N-(1-cyclopropylethyl)-N-methyl-3-phenylpropanamide
CID 78985501
(2S)-N-[(4S)-1-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]heptan-4-yl]-3-(4-chlorophenyl)-2-[[hydroxy(methoxy)methyl]amino]propanamide
CID 154964043
2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one
CID 146421533
(2S)-2-amino-N-(dicyclopropylmethyl)-3-phenylpropanamide
CID 61248190
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(3-methoxy-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamate
CID 18638310

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The IUPAC name of methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate (CID 146224011) is methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The canonical SMILES for methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is COC(=O)N(CCCC(C1CC1)N1C(=O)C(CC(C)C)(c2ccccc2)N=C1N)C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
The InChIKey is PYQJHMXWQPEMDX-UHTKEHJDSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-21(2)20-31(24-13-8-5-9-14-24)28(38)36(29(33)34-31)26(23-16-17-23)15-10-18-35(30(39)40-3)27(37)25(32)19-22-11-6-4-7-12-22/h4-9,11-14,21,23,25-26H,10,15-20,32H2,1-3H3,(H2,33,34)/t25-,26?,31?/m0/s1.
What are the key properties of methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate?
methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]-4-cyclopropylbutyl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate is sourced from PubChem (CID 146224011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).