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

C36H48N4O6 — CID 67407550

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

tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid (PubChem CID 67407550) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid
• PubChem CID: 67407550
• Molecular Formula: C36H48N4O6
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.36
• IUPAC Name: tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccnc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H48N4O6/c1-35(2,3)31(39-33(43)46-7)32(42)38-28(20-25-15-17-26(18-16-25)27-14-11-19-37-23-27)22-30(41)29(21-24-12-9-8-10-13-24)40(34(44)45)36(4,5)6/h8-19,23,28-31,41H,20-22H2,1-7H3,(H,38,42)(H,39,43)(H,44,45)/t28-,29-,30-,31+/m0/s1
• InChIKey: MSFSLKSHEISXQL-XHPANXIASA-N
• XLogP: 5.69
• TPSA: 141.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid (CID 67407550) is tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid.

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

The canonical SMILES for tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2cccnc2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)C)C(C)(C)C.

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

The InChIKey is MSFSLKSHEISXQL-XHPANXIASA-N. The full InChI is InChI=1S/C36H48N4O6/c1-35(2,3)31(39-33(43)46-7)32(42)38-28(20-25-15-17-26(18-16-25)27-14-11-19-37-23-27)22-30(41)29(21-24-12-9-8-10-13-24)40(34(44)45)36(4,5)6/h8-19,23,28-31,41H,20-22H2,1-7H3,(H,38,42)(H,39,43)(H,44,45)/t28-,29-,30-,31+/m0/s1.

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

tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid has a molecular weight of 632.80 g/mol, XLogP of 5.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-3-ylphenyl)hexan-2-yl]carbamic acid is sourced from PubChem (CID 67407550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).