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

C36H51N5O6 — CID 146243706

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

methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 146243706) has the molecular formula C36H51N5O6 and a molecular weight of 649.83 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 146243706
• Molecular Formula: C36H51N5O6
• Molecular Weight: 649.83 g/mol
• Exact Mass: 649.38
• IUPAC Name: methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1NC(=O)CC(C)(C)C
• InChI: InChI=1S/C36H51N5O6/c1-24(2)22-36(27-14-10-9-11-15-27)32(44)41(33(40-36)39-30(42)23-35(4,5)6)20-12-13-25(3)37-31(43)29(38-34(45)47-8)21-26-16-18-28(46-7)19-17-26/h9-11,14-19,24-25,29H,12-13,20-23H2,1-8H3,(H,37,43)(H,38,45)(H,39,40,42)/t25-,29-,36+/m0/s1
• InChIKey: WBDZFVLDMVVDGF-JQMVRMRWSA-N
• XLogP: 4.94
• TPSA: 138.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.83
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 146243706) is methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C)CCCN1C(=O)[C@@](CC(C)C)(c2ccccc2)N=C1NC(=O)CC(C)(C)C.

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

The InChIKey is WBDZFVLDMVVDGF-JQMVRMRWSA-N. The full InChI is InChI=1S/C36H51N5O6/c1-24(2)22-36(27-14-10-9-11-15-27)32(44)41(33(40-36)39-30(42)23-35(4,5)6)20-12-13-25(3)37-31(43)29(38-34(45)47-8)21-26-16-18-28(46-7)19-17-26/h9-11,14-19,24-25,29H,12-13,20-23H2,1-8H3,(H,37,43)(H,38,45)(H,39,40,42)/t25-,29-,36+/m0/s1.

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

methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 649.83 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S)-5-[(4R)-2-(3,3-dimethylbutanoylamino)-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]pentan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 146243706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).