benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate

C32H38N4O5 — CID 69357723

About benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate

benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate (PubChem CID 69357723) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate
• PubChem CID: 69357723
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate
• SMILES: CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(=O)OCc2ccccc2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C32H38N4O5/c1-22(2)34-26-17-25(18-27(19-26)36-15-9-14-30(36)38)31(39)35-28(16-23-10-5-3-6-11-23)29(37)20-33-32(40)41-21-24-12-7-4-8-13-24/h3-8,10-13,17-19,22,28-29,34,37H,9,14-16,20-21H2,1-2H3,(H,33,40)(H,35,39)/t28-,29+/m0/s1
• InChIKey: OCAWYIRMBDEASL-URLMMPGGSA-N
• XLogP: 4.26
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate?

The IUPAC name of benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate (CID 69357723) is benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate.

What is the SMILES notation for benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate?

The canonical SMILES for benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate is CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(=O)OCc2ccccc2)cc(N2CCCC2=O)c1.

What is the InChIKey of benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate?

The InChIKey is OCAWYIRMBDEASL-URLMMPGGSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-22(2)34-26-17-25(18-27(19-26)36-15-9-14-30(36)38)31(39)35-28(16-23-10-5-3-6-11-23)29(37)20-33-32(40)41-21-24-12-7-4-8-13-24/h3-8,10-13,17-19,22,28-29,34,37H,9,14-16,20-21H2,1-2H3,(H,33,40)(H,35,39)/t28-,29+/m0/s1.

What are the key properties of benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate?

benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate has a molecular weight of 558.68 g/mol, XLogP of 4.26, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-(propan-2-ylamino)benzoyl]amino]-4-phenylbutyl]carbamate is sourced from PubChem (CID 69357723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).