[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid

C37H48N6O8 — CID 67406731

About [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid

[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid (PubChem CID 67406731) has the molecular formula C37H48N6O8 and a molecular weight of 704.83 g/mol. Its IUPAC name is [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67406731
• Molecular Formula: C37H48N6O8
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.35
• IUPAC Name: [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid
• 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](CC(N)=O)N(C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C37H48N6O8/c1-37(2,3)32(42-35(48)51-5)34(47)40-26(19-24-14-16-25(17-15-24)27-13-9-10-18-39-27)21-30(44)28(20-23-11-7-6-8-12-23)41-33(46)29(22-31(38)45)43(4)36(49)50/h6-18,26,28-30,32,44H,19-22H2,1-5H3,(H2,38,45)(H,40,47)(H,41,46)(H,42,48)(H,49,50)/t26-,28-,29-,30-,32+/m0/s1
• InChIKey: QGPRMVKWLFACRF-JGHZWZBSSA-N
• XLogP: 2.88
• TPSA: 213.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid (CID 67406731) is [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid 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](CC(N)=O)N(C)C(=O)O)C(C)(C)C.

What is the InChIKey of [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

The InChIKey is QGPRMVKWLFACRF-JGHZWZBSSA-N. The full InChI is InChI=1S/C37H48N6O8/c1-37(2,3)32(42-35(48)51-5)34(47)40-26(19-24-14-16-25(17-15-24)27-13-9-10-18-39-27)21-30(44)28(20-23-11-7-6-8-12-23)41-33(46)29(22-31(38)45)43(4)36(49)50/h6-18,26,28-30,32,44H,19-22H2,1-5H3,(H2,38,45)(H,40,47)(H,41,46)(H,42,48)(H,49,50)/t26-,28-,29-,30-,32+/m0/s1.

What are the key properties of [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid?

[(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid has a molecular weight of 704.83 g/mol, XLogP of 2.88, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1,4-dioxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67406731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).