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

C48H62N6O6 — CID 86575230

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

methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 86575230) has the molecular formula C48H62N6O6 and a molecular weight of 819.06 g/mol. Its IUPAC name is methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 86575230
• Molecular Formula: C48H62N6O6
• Molecular Weight: 819.06 g/mol
• Exact Mass: 818.47
• IUPAC Name: methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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)NC(C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C)c2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C48H62N6O6/c1-32-15-14-18-35(27-32)31-53-25-26-54(46(53)59)42(48(5,6)7)44(57)51-39(29-33-16-10-9-11-17-33)40(55)30-37(50-43(56)41(47(2,3)4)52-45(58)60-8)28-34-20-22-36(23-21-34)38-19-12-13-24-49-38/h9-24,27,37,39-42,55H,25-26,28-31H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)/t37-,39-,40-,41?,42?/m0/s1
• InChIKey: DSPNSIKBSUDGPO-NHCSWNKLSA-N
• XLogP: 6.69
• TPSA: 153.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.06
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 86575230) is methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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)NC(C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C)c2)C1=O)C(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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 DSPNSIKBSUDGPO-NHCSWNKLSA-N. The full InChI is InChI=1S/C48H62N6O6/c1-32-15-14-18-35(27-32)31-53-25-26-54(46(53)59)42(48(5,6)7)44(57)51-39(29-33-16-10-9-11-17-33)40(55)30-37(50-43(56)41(47(2,3)4)52-45(58)60-8)28-34-20-22-36(23-21-34)38-19-12-13-24-49-38/h9-24,27,37,39-42,55H,25-26,28-31H2,1-8H3,(H,50,56)(H,51,57)(H,52,58)/t37-,39-,40-,41?,42?/m0/s1.

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

methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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 819.06 g/mol, XLogP of 6.69, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]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 86575230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).