4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid

C27H32N4O4 — CID 172722238

IUPAC4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
SMILESCC(OC(=O)Nc1cn(C)c(-c2ccc(CNC(CCC3CC3)C(=O)O)cc2)n1)c1ccccc1
InChIInChI=1S/C27H32N4O4/c1-18(21-6-4-3-5-7-21)35-27(34)30-24-17-31(2)25(29-24)22-13-10-20(11-14-22)16-28-23(26(32)33)15-12-19-8-9-19/h3-7,10-11,13-14,17-19,23,28H,8-9,12,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGRCSORHVNSIUFJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.13
Rot. Bonds11

About 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid

4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid (PubChem CID 172722238) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
PubChem CID172722238
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid
SMILESCC(OC(=O)Nc1cn(C)c(-c2ccc(CNC(CCC3CC3)C(=O)O)cc2)n1)c1ccccc1
InChIInChI=1S/C27H32N4O4/c1-18(21-6-4-3-5-7-21)35-27(34)30-24-17-31(2)25(29-24)22-13-10-20(11-14-22)16-28-23(26(32)33)15-12-19-8-9-19/h3-7,10-11,13-14,17-19,23,28H,8-9,12,15-16H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyGRCSORHVNSIUFJ-UHFFFAOYSA-N
XLogP5.13
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid with MolForge

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Related Compounds

[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-cyclopropyl-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 159063140
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
4-cyclopropyl-2-[[4-[1-ethyl-4-(1-phenylethoxycarbonylamino)pyrazol-3-yl]phenyl]methoxy]butanoic acid
CID 172708928
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
3-cyclopropyl-2-[[5-[3-fluoro-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2-pyridinyl]amino]propanoic acid
CID 90427426
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
3-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]amino]propanoic acid
CID 172731645
3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
4-cyclopropyl-2-[[5-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]-2-pyridinyl]oxy]butanoic acid
CID 172771306
[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid;(2R)-3-(4-chlorophenyl)-2-[[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 160748723
3-[[4-[1,2-dimethyl-3-oxo-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]methylamino]-4-phenylbutanoic acid
CID 90427342
carbon dioxide;1-phenylethyl N-[5-[4-(4-cyclopropylcyclohexyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 162115929

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?
The IUPAC name of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid (CID 172722238) is 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid.
What is the SMILES notation for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?
The canonical SMILES for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid is CC(OC(=O)Nc1cn(C)c(-c2ccc(CNC(CCC3CC3)C(=O)O)cc2)n1)c1ccccc1.
What is the InChIKey of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?
The InChIKey is GRCSORHVNSIUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18(21-6-4-3-5-7-21)35-27(34)30-24-17-31(2)25(29-24)22-13-10-20(11-14-22)16-28-23(26(32)33)15-12-19-8-9-19/h3-7,10-11,13-14,17-19,23,28H,8-9,12,15-16H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid?
4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid has a molecular weight of 476.58 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[[4-[1-methyl-4-(1-phenylethoxycarbonylamino)imidazol-2-yl]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 172722238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).