[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid

C29H35N3O5 — CID 68793095

About [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid

[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid (PubChem CID 68793095) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
• PubChem CID: 68793095
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)O
• InChI: InChI=1S/C29H35N3O5/c1-29(2,3)37-28(36)31-23(17-20-9-5-4-6-10-20)19-26(33)25(32-27(34)35)18-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26,32-33H,17-19H2,1-3H3,(H,31,36)(H,34,35)/t23-,25-,26+/m0/s1
• InChIKey: OBSOJRPMDFQEAH-AYRHNUGRSA-N
• XLogP: 4.81
• TPSA: 120.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid (CID 68793095) is [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)O.

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

The InChIKey is OBSOJRPMDFQEAH-AYRHNUGRSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-29(2,3)37-28(36)31-23(17-20-9-5-4-6-10-20)19-26(33)25(32-27(34)35)18-21-12-14-22(15-13-21)24-11-7-8-16-30-24/h4-16,23,25-26,32-33H,17-19H2,1-3H3,(H,31,36)(H,34,35)/t23-,25-,26+/m0/s1.

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

[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid has a molecular weight of 505.62 g/mol, XLogP of 4.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid is sourced from PubChem (CID 68793095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).