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

C50H67N7O6 — CID 42625792

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

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42625792) has the molecular formula C50H67N7O6 and a molecular weight of 862.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 42625792
• Molecular Formula: C50H67N7O6
• Molecular Weight: 862.13 g/mol
• Exact Mass: 861.52
• IUPAC Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C50H67N7O6/c1-48(2,3)41-21-16-19-36(52-41)32-56-27-28-57(47(56)62)43(50(7,8)9)45(60)54-39(30-33-17-12-11-13-18-33)40(58)31-37(53-44(59)42(49(4,5)6)55-46(61)63-10)29-34-22-24-35(25-23-34)38-20-14-15-26-51-38/h11-26,37,39-40,42-43,58H,27-32H2,1-10H3,(H,53,59)(H,54,60)(H,55,61)/t37-,39+,40+,42-,43-/m1/s1
• InChIKey: LNIHFWFNROJFPC-JYMZCDRGSA-N
• XLogP: 7.07
• 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	862.13
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42625792) is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(C(C)(C)C)n2)C1=O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is LNIHFWFNROJFPC-JYMZCDRGSA-N. The full InChI is InChI=1S/C50H67N7O6/c1-48(2,3)41-21-16-19-36(52-41)32-56-27-28-57(47(56)62)43(50(7,8)9)45(60)54-39(30-33-17-12-11-13-18-33)40(58)31-37(53-44(59)42(49(4,5)6)55-46(61)63-10)29-34-22-24-35(25-23-34)38-20-14-15-26-51-38/h11-26,37,39-40,42-43,58H,27-32H2,1-10H3,(H,53,59)(H,54,60)(H,55,61)/t37-,39+,40+,42-,43-/m1/s1.

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

methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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 862.13 g/mol, XLogP of 7.07, 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-[[(2R,4S,5S)-5-[[(2S)-2-[3-[(6-tert-butyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-4-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 42625792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).