methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

C29H38FN5O4 — CID 134588921

IUPACmethyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C)CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C29H38FN5O4/c1-19(2)18-29(22-10-6-5-7-11-22)26(37)35(27(31)34-29)16-8-9-20(3)32-25(36)24(33-28(38)39-4)17-21-12-14-23(30)15-13-21/h5-7,10-15,19-20,24H,8-9,16-18H2,1-4H3,(H2,31,34)(H,32,36)(H,33,38)/t20-,24-,29+/m0/s1
InChIKeyUJXOZEMYPOPOPQ-LZJNWXLNSA-N
MW539.65 g/mol
LogP3.48
Rot. Bonds12

About methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 134588921) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID134588921
Molecular FormulaC29H38FN5O4
Molecular Weight539.65 g/mol
Exact Mass539.29
IUPAC Namemethyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C)CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
InChIInChI=1S/C29H38FN5O4/c1-19(2)18-29(22-10-6-5-7-11-22)26(37)35(27(31)34-29)16-8-9-20(3)32-25(36)24(33-28(38)39-4)17-21-12-14-23(30)15-13-21/h5-7,10-15,19-20,24H,8-9,16-18H2,1-4H3,(H2,31,34)(H,32,36)(H,33,38)/t20-,24-,29+/m0/s1
InChIKeyUJXOZEMYPOPOPQ-LZJNWXLNSA-N
XLogP3.48
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 134588921) is methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](C)CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N.
What is the InChIKey of methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is UJXOZEMYPOPOPQ-LZJNWXLNSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-19(2)18-29(22-10-6-5-7-11-22)26(37)35(27(31)34-29)16-8-9-20(3)32-25(36)24(33-28(38)39-4)17-21-12-14-23(30)15-13-21/h5-7,10-15,19-20,24H,8-9,16-18H2,1-4H3,(H2,31,34)(H,32,36)(H,33,38)/t20-,24-,29+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 539.65 g/mol, XLogP of 3.48, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134588921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).