[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid

C39H51N3O6 — CID 57366633

About [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid (PubChem CID 57366633) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid
• PubChem CID: 57366633
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)CC#CCc1ccccc1
• InChI: InChI=1S/C39H51N3O6/c1-38(2,3)48-36(45)41-32(25-30-20-11-7-12-21-30)34(43)27-40-28-35(44)33(26-31-22-13-8-14-23-31)42(37(46)47)39(4,5)24-16-15-19-29-17-9-6-10-18-29/h6-14,17-18,20-23,32-35,40,43-44H,19,24-28H2,1-5H3,(H,41,45)(H,46,47)/t32-,33-,34+,35+/m0/s1
• InChIKey: CTRMSJPCHJTCNI-NUXXNWGHSA-N
• XLogP: 5.44
• TPSA: 131.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid?

The IUPAC name of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid (CID 57366633) is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid.

What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid?

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)O)C(C)(C)CC#CCc1ccccc1.

What is the InChIKey of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid?

The InChIKey is CTRMSJPCHJTCNI-NUXXNWGHSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-38(2,3)48-36(45)41-32(25-30-20-11-7-12-21-30)34(43)27-40-28-35(44)33(26-31-22-13-8-14-23-31)42(37(46)47)39(4,5)24-16-15-19-29-17-9-6-10-18-29/h6-14,17-18,20-23,32-35,40,43-44H,19,24-28H2,1-5H3,(H,41,45)(H,46,47)/t32-,33-,34+,35+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid?

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid has a molecular weight of 657.85 g/mol, XLogP of 5.44, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid is sourced from PubChem (CID 57366633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).