tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate

C31H47N3O6 — CID 5327517

About tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate

tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate (PubChem CID 5327517) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
• PubChem CID: 5327517
• Molecular Formula: C31H47N3O6
• Molecular Weight: 557.73 g/mol
• Exact Mass: 557.35
• IUPAC Name: tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)[C@@H](O)CNC[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H47N3O6/c1-30(2,3)39-28(37)33-24(18-17-22-13-9-7-10-14-22)26(35)20-32-21-27(36)25(19-23-15-11-8-12-16-23)34-29(38)40-31(4,5)6/h7-16,24-27,32,35-36H,17-21H2,1-6H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m1/s1
• InChIKey: LPPXRQSRGPFEKI-XDZXDJIYSA-N
• XLogP: 3.96
• TPSA: 129.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate (CID 5327517) is tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)[C@@H](O)CNC[C@H](O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate?

The InChIKey is LPPXRQSRGPFEKI-XDZXDJIYSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-30(2,3)39-28(37)33-24(18-17-22-13-9-7-10-14-22)26(35)20-32-21-27(36)25(19-23-15-11-8-12-16-23)34-29(38)40-31(4,5)6/h7-16,24-27,32,35-36H,17-21H2,1-6H3,(H,33,37)(H,34,38)/t24-,25-,26+,27+/m1/s1.

What are the key properties of tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate?

tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate has a molecular weight of 557.73 g/mol, XLogP of 3.96, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 5327517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).