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

C30H41N5O5 — CID 134589095

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

methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 134589095) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 134589095
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccccc1OC)C(=O)NCCCC(C)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N
• InChI: InChI=1S/C30H41N5O5/c1-20(2)19-30(23-14-7-6-8-15-23)27(37)35(28(31)34-30)21(3)12-11-17-32-26(36)24(33-29(38)40-5)18-22-13-9-10-16-25(22)39-4/h6-10,13-16,20-21,24H,11-12,17-19H2,1-5H3,(H2,31,34)(H,32,36)(H,33,38)/t21?,24-,30+/m0/s1
• InChIKey: HKVXNLMAZGWHBD-PYCBLZAZSA-N
• XLogP: 3.35
• TPSA: 135.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 134589095) is methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccccc1OC)C(=O)NCCCC(C)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1N.

What is the InChIKey of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is HKVXNLMAZGWHBD-PYCBLZAZSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-20(2)19-30(23-14-7-6-8-15-23)27(37)35(28(31)34-30)21(3)12-11-17-32-26(36)24(33-29(38)40-5)18-22-13-9-10-16-25(22)39-4/h6-10,13-16,20-21,24H,11-12,17-19H2,1-5H3,(H2,31,34)(H,32,36)(H,33,38)/t21?,24-,30+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 551.69 g/mol, XLogP of 3.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[4-[(4R)-2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 134589095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).