N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate

C31H44N3O7- — CID 57366644

About N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate

N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate (PubChem CID 57366644) has the molecular formula C31H44N3O7- and a molecular weight of 570.71 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate
• PubChem CID: 57366644
• Molecular Formula: C31H44N3O7-
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.32
• IUPAC Name: N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C1(C)CCOC1
• InChI: InChI=1S/C31H45N3O7/c1-30(2,3)41-28(37)33-24(17-22-11-7-5-8-12-22)26(35)19-32-20-27(36)25(18-23-13-9-6-10-14-23)34(29(38)39)31(4)15-16-40-21-31/h5-14,24-27,32,35-36H,15-21H2,1-4H3,(H,33,37)(H,38,39)/p-1/t24-,25-,26+,27+,31?/m0/s1
• InChIKey: RZGDRBHJSCVUQG-AFKJPHKLSA-M
• XLogP: 1.87
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate (CID 57366644) is N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])C1(C)CCOC1.

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

The InChIKey is RZGDRBHJSCVUQG-AFKJPHKLSA-M. The full InChI is InChI=1S/C31H45N3O7/c1-30(2,3)41-28(37)33-24(17-22-11-7-5-8-12-22)26(35)19-32-20-27(36)25(18-23-13-9-6-10-14-23)34(29(38)39)31(4)15-16-40-21-31/h5-14,24-27,32,35-36H,15-21H2,1-4H3,(H,33,37)(H,38,39)/p-1/t24-,25-,26+,27+,31?/m0/s1.

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

N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate has a molecular weight of 570.71 g/mol, XLogP of 1.87, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-N-(3-methyloxolan-3-yl)carbamate is sourced from PubChem (CID 57366644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).