methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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

C49H65N7O6 — CID 42626104

About methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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 42626104) has the molecular formula C49H65N7O6 and a molecular weight of 848.10 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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: 42626104
• Molecular Formula: C49H65N7O6
• Molecular Weight: 848.10 g/mol
• Exact Mass: 847.50
• IUPAC Name: methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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)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)n2)C1=O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H65N7O6/c1-32(2)38-20-15-18-36(51-38)31-55-26-27-56(47(55)61)43(49(6,7)8)45(59)53-40(29-33-16-11-10-12-17-33)41(57)30-37(52-44(58)42(48(3,4)5)54-46(60)62-9)28-34-21-23-35(24-22-34)39-19-13-14-25-50-39/h10-25,32,37,40-43,57H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t37-,40+,41+,42-,43-/m1/s1
• InChIKey: GPQHYQDENPVJCW-OQZCOHDWSA-N
• XLogP: 6.90
• TPSA: 166.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.10
LogP ≤ 5	6.90
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)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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 42626104) is methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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)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)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)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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 GPQHYQDENPVJCW-OQZCOHDWSA-N. The full InChI is InChI=1S/C49H65N7O6/c1-32(2)38-20-15-18-36(51-38)31-55-26-27-56(47(55)61)43(49(6,7)8)45(59)53-40(29-33-16-11-10-12-17-33)41(57)30-37(52-44(58)42(48(3,4)5)54-46(60)62-9)28-34-21-23-35(24-22-34)39-19-13-14-25-50-39/h10-25,32,37,40-43,57H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t37-,40+,41+,42-,43-/m1/s1.

What are the key properties of methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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 848.10 g/mol, XLogP of 6.90, 17 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)-3,3-dimethyl-2-[2-oxo-3-[(6-propan-2-yl-2-pyridinyl)methyl]imidazolidin-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 42626104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).