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

C33H44N4O7 — CID 57368591

About [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)carbamic acid (PubChem CID 57368591) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 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-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)carbamic acid
• PubChem CID: 57368591
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• 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-hydroxy-1-pyridin-3-ylethyl)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(CO)c1cccnc1
• InChI: InChI=1S/C33H44N4O7/c1-33(2,3)44-31(41)36-26(17-23-11-6-4-7-12-23)29(39)20-35-21-30(40)27(18-24-13-8-5-9-14-24)37(32(42)43)28(22-38)25-15-10-16-34-19-25/h4-16,19,26-30,35,38-40H,17-18,20-22H2,1-3H3,(H,36,41)(H,42,43)/t26-,27-,28?,29+,30+/m0/s1
• InChIKey: OWSYABDDZZJWNN-LTFLTZPQSA-N
• XLogP: 3.15
• TPSA: 164.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)carbamic acid (CID 57368591) is [(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)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(CO)c1cccnc1.

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-hydroxy-1-pyridin-3-ylethyl)carbamic acid?

The InChIKey is OWSYABDDZZJWNN-LTFLTZPQSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-33(2,3)44-31(41)36-26(17-23-11-6-4-7-12-23)29(39)20-35-21-30(40)27(18-24-13-8-5-9-14-24)37(32(42)43)28(22-38)25-15-10-16-34-19-25/h4-16,19,26-30,35,38-40H,17-18,20-22H2,1-3H3,(H,36,41)(H,42,43)/t26-,27-,28?,29+,30+/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-hydroxy-1-pyridin-3-ylethyl)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-hydroxy-1-pyridin-3-ylethyl)carbamic acid has a molecular weight of 608.74 g/mol, XLogP of 3.15, 15 rotatable bonds, 6 hydrogen bond donors, and 8 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-hydroxy-1-pyridin-3-ylethyl)carbamic acid is sourced from PubChem (CID 57368591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).