methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C50H61N7O6 — CID 42625867

About methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42625867) has the molecular formula C50H61N7O6 and a molecular weight of 856.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-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,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 42625867
• Molecular Formula: C50H61N7O6
• Molecular Weight: 856.08 g/mol
• Exact Mass: 855.47
• IUPAC Name: methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccnc3ccccc23)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C50H61N7O6/c1-49(2,3)43(55-47(61)63-7)45(59)54-41(30-34-20-22-35(23-21-34)39-18-13-14-25-51-39)42(58)31-37(29-33-15-9-8-10-16-33)53-46(60)44(50(4,5)6)57-28-27-56(48(57)62)32-36-24-26-52-40-19-12-11-17-38(36)40/h8-26,37,41-44,58H,27-32H2,1-7H3,(H,53,60)(H,54,59)(H,55,61)/t37-,41-,42-,43+,44+/m0/s1
• InChIKey: MIYXVFILCPXYTN-UTVOPZGISA-N
• XLogP: 6.93
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.08
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-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,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42625867) is methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-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,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-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,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccnc3ccccc23)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MIYXVFILCPXYTN-UTVOPZGISA-N. The full InChI is InChI=1S/C50H61N7O6/c1-49(2,3)43(55-47(61)63-7)45(59)54-41(30-34-20-22-35(23-21-34)39-18-13-14-25-51-39)42(58)31-37(29-33-15-9-8-10-16-33)53-46(60)44(50(4,5)6)57-28-27-56(48(57)62)32-36-24-26-52-40-19-12-11-17-38(36)40/h8-26,37,41-44,58H,27-32H2,1-7H3,(H,53,60)(H,54,59)(H,55,61)/t37-,41-,42-,43+,44+/m0/s1.

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

methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 856.08 g/mol, XLogP of 6.93, 16 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,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-(quinolin-4-ylmethyl)imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 42625867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).