benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C45H55N7O7 — CID 70055430

About benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70055430) has the molecular formula C45H55N7O7 and a molecular weight of 805.98 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 70055430
• Molecular Formula: C45H55N7O7
• Molecular Weight: 805.98 g/mol
• Exact Mass: 805.42
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1cccc(CNC(C(=O)N[C@H](C(=O)Nc2nc3c(C)cccc3[nH]2)C(C)C)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1
• InChI: InChI=1S/C45H55N7O7/c1-27(2)36(42(55)52-44-48-34-22-13-15-29(5)38(34)50-44)49-43(56)39(46-25-32-20-14-21-33(23-32)58-6)40(53)35(24-30-16-9-7-10-17-30)47-41(54)37(28(3)4)51-45(57)59-26-31-18-11-8-12-19-31/h7-23,27-28,35-37,39-40,46,53H,24-26H2,1-6H3,(H,47,54)(H,49,56)(H,51,57)(H2,48,50,52,55)/t35-,36-,37-,39?,40?/m0/s1
• InChIKey: DLJMTAYYIJOQMY-XABCKQINSA-N
• XLogP: 5.16
• TPSA: 195.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.98
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70055430) is benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COc1cccc(CNC(C(=O)N[C@H](C(=O)Nc2nc3c(C)cccc3[nH]2)C(C)C)C(O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)c1.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DLJMTAYYIJOQMY-XABCKQINSA-N. The full InChI is InChI=1S/C45H55N7O7/c1-27(2)36(42(55)52-44-48-34-22-13-15-29(5)38(34)50-44)49-43(56)39(46-25-32-20-14-21-33(23-32)58-6)40(53)35(24-30-16-9-7-10-17-30)47-41(54)37(28(3)4)51-45(57)59-26-31-18-11-8-12-19-31/h7-23,27-28,35-37,39-40,46,53H,24-26H2,1-6H3,(H,47,54)(H,49,56)(H,51,57)(H2,48,50,52,55)/t35-,36-,37-,39?,40?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 805.98 g/mol, XLogP of 5.16, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-5-[[(2S)-3-methyl-1-[(4-methyl-1H-benzimidazol-2-yl)amino]-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70055430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).