methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C47H61N7O6 — CID 90733351

About methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 90733351) has the molecular formula C47H61N7O6 and a molecular weight of 820.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90733351
• Molecular Formula: C47H61N7O6
• Molecular Weight: 820.05 g/mol
• Exact Mass: 819.47
• IUPAC Name: methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccnc2C)C1=O
• InChI: InChI=1S/C47H61N7O6/c1-8-31(2)41(54-26-25-53(46(54)59)30-36-17-14-24-48-32(36)3)43(56)51-39(28-33-15-10-9-11-16-33)40(55)29-37(50-44(57)42(47(4,5)6)52-45(58)60-7)27-34-19-21-35(22-20-34)38-18-12-13-23-49-38/h9-24,31,37,39-42,55H,8,25-30H2,1-7H3,(H,50,57)(H,51,56)(H,52,58)/t31?,37-,39-,40?,41-,42+/m0/s1
• InChIKey: PISNVMWVUZFVIT-NMBQJHHSSA-N
• XLogP: 6.08
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.05
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 90733351) is methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)N1CCN(Cc2cccnc2C)C1=O.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PISNVMWVUZFVIT-NMBQJHHSSA-N. The full InChI is InChI=1S/C47H61N7O6/c1-8-31(2)41(54-26-25-53(46(54)59)30-36-17-14-24-48-32(36)3)43(56)51-39(28-33-15-10-9-11-16-33)40(55)29-37(50-44(57)42(47(4,5)6)52-45(58)60-7)27-34-19-21-35(22-20-34)38-18-12-13-23-49-38/h9-24,31,37,39-42,55H,8,25-30H2,1-7H3,(H,50,57)(H,51,56)(H,52,58)/t31?,37-,39-,40?,41-,42+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 820.05 g/mol, XLogP of 6.08, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90733351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).