amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate

C39H53N5O7S — CID 131738066

About amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate

amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate (PubChem CID 131738066) has the molecular formula C39H53N5O7S and a molecular weight of 735.95 g/mol. Its IUPAC name is amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate.

Molecular Properties

• Compound Name: amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
• PubChem CID: 131738066
• Molecular Formula: C39H53N5O7S
• Molecular Weight: 735.95 g/mol
• Exact Mass: 735.37
• IUPAC Name: amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](CC(=O)ON)C(C)(C)C)C(C)(C)SC
• InChI: InChI=1S/C39H53N5O7S/c1-38(2,3)29(24-33(46)51-40)35(47)42-28(21-26-16-18-27(19-17-26)30-15-11-12-20-41-30)23-32(45)31(22-25-13-9-8-10-14-25)43-36(48)34(39(4,5)52-7)44-37(49)50-6/h8-20,28-29,31-32,34,45H,21-24,40H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)/t28-,29+,31-,32-,34+/m0/s1
• InChIKey: JLOSGWIMWMKBSW-ZYOXRPPDSA-N
• XLogP: 4.59
• TPSA: 181.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.95
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?

The IUPAC name of amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate (CID 131738066) is amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate.

What is the SMILES notation for amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?

The canonical SMILES for amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](CC(=O)ON)C(C)(C)C)C(C)(C)SC.

What is the InChIKey of amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?

The InChIKey is JLOSGWIMWMKBSW-ZYOXRPPDSA-N. The full InChI is InChI=1S/C39H53N5O7S/c1-38(2,3)29(24-33(46)51-40)35(47)42-28(21-26-16-18-27(19-17-26)30-15-11-12-20-41-30)23-32(45)31(22-25-13-9-8-10-14-25)43-36(48)34(39(4,5)52-7)44-37(49)50-6/h8-20,28-29,31-32,34,45H,21-24,40H2,1-7H3,(H,42,47)(H,43,48)(H,44,49)/t28-,29+,31-,32-,34+/m0/s1.

What are the key properties of amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate?

amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate has a molecular weight of 735.95 g/mol, XLogP of 4.59, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for amino (3S)-3-[[(2S,4S,5S)-4-hydroxy-5-[[(2R)-2-(methoxycarbonylamino)-3-methyl-3-methylsulfanylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamoyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 131738066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).