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

C32H40N4O6 — CID 68792641

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

[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid (PubChem CID 68792641) has the molecular formula C32H40N4O6 and a molecular weight of 576.69 g/mol. Its IUPAC name is [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
• PubChem CID: 68792641
• Molecular Formula: C32H40N4O6
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.29
• IUPAC Name: [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccncc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)C(C)(C)C
• InChI: InChI=1S/C32H40N4O6/c1-32(2,3)28(36-31(41)42-4)29(38)34-25(18-22-10-12-23(13-11-22)24-14-16-33-17-15-24)20-27(37)26(35-30(39)40)19-21-8-6-5-7-9-21/h5-17,25-28,35,37H,18-20H2,1-4H3,(H,34,38)(H,36,41)(H,39,40)/t25-,26-,27-,28+/m0/s1
• InChIKey: ZHSJIWJFQSOLBB-LAJGZZDBSA-N
• XLogP: 4.18
• TPSA: 149.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid (CID 68792641) is [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccncc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)C(C)(C)C.

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

The InChIKey is ZHSJIWJFQSOLBB-LAJGZZDBSA-N. The full InChI is InChI=1S/C32H40N4O6/c1-32(2,3)28(36-31(41)42-4)29(38)34-25(18-22-10-12-23(13-11-22)24-14-16-33-17-15-24)20-27(37)26(35-30(39)40)19-21-8-6-5-7-9-21/h5-17,25-28,35,37H,18-20H2,1-4H3,(H,34,38)(H,36,41)(H,39,40)/t25-,26-,27-,28+/m0/s1.

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

[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid has a molecular weight of 576.69 g/mol, XLogP of 4.18, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-4-ylphenyl)hexan-2-yl]carbamic acid is sourced from PubChem (CID 68792641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).