[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid

C32H42N4O6 — CID 57366615

About [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid (PubChem CID 57366615) has the molecular formula C32H42N4O6 and a molecular weight of 578.71 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]-(pyridin-3-ylmethyl)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]-(pyridin-3-ylmethyl)carbamic acid
• PubChem CID: 57366615
• Molecular Formula: C32H42N4O6
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.31
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C32H42N4O6/c1-32(2,3)42-30(39)35-26(17-23-11-6-4-7-12-23)28(37)20-34-21-29(38)27(18-24-13-8-5-9-14-24)36(31(40)41)22-25-15-10-16-33-19-25/h4-16,19,26-29,34,37-38H,17-18,20-22H2,1-3H3,(H,35,39)(H,40,41)/t26-,27-,28+,29+/m0/s1
• InChIKey: QAHNSQUINWLWMW-QUAHOIDUSA-N
• XLogP: 3.62
• TPSA: 144.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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]-(pyridin-3-ylmethyl)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]-(pyridin-3-ylmethyl)carbamic acid (CID 57366615) is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)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]-(pyridin-3-ylmethyl)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]-(pyridin-3-ylmethyl)carbamic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(Cc1cccnc1)C(=O)O.

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]-(pyridin-3-ylmethyl)carbamic acid?

The InChIKey is QAHNSQUINWLWMW-QUAHOIDUSA-N. The full InChI is InChI=1S/C32H42N4O6/c1-32(2,3)42-30(39)35-26(17-23-11-6-4-7-12-23)28(37)20-34-21-29(38)27(18-24-13-8-5-9-14-24)36(31(40)41)22-25-15-10-16-33-19-25/h4-16,19,26-29,34,37-38H,17-18,20-22H2,1-3H3,(H,35,39)(H,40,41)/t26-,27-,28+,29+/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]-(pyridin-3-ylmethyl)carbamic acid?

[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(pyridin-3-ylmethyl)carbamic acid has a molecular weight of 578.71 g/mol, XLogP of 3.62, 14 rotatable bonds, 5 hydrogen bond donors, and 7 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]-(pyridin-3-ylmethyl)carbamic acid is sourced from PubChem (CID 57366615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).