benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C31H42N5O8+ — CID 56989821

About benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 56989821) has the molecular formula C31H42N5O8+ and a molecular weight of 612.70 g/mol. Its IUPAC name is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 56989821
• Molecular Formula: C31H42N5O8+
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.30
• IUPAC Name: benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CC(C)(C)[N+]1(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)C[C@@H](O)C[C@H]1C(N)=O
• InChI: InChI=1S/C31H41N5O8/c1-31(2,3)36(17-21(37)15-24(36)27(33)40)29(42)26(39)22(14-19-10-6-4-7-11-19)34-28(41)23(16-25(32)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H5-,32,33,34,35,38,40,41,43)/p+1/t21-,22-,23-,24-,26-,36?/m0/s1
• InChIKey: BOZOBCAJIPISNL-IOOFCCETSA-O
• XLogP: 0.01
• TPSA: 211.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 56989821) is benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)(C)[N+]1(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)OCc2ccccc2)C[C@@H](O)C[C@H]1C(N)=O.

What is the InChIKey of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is BOZOBCAJIPISNL-IOOFCCETSA-O. The full InChI is InChI=1S/C31H41N5O8/c1-31(2,3)36(17-21(37)15-24(36)27(33)40)29(42)26(39)22(14-19-10-6-4-7-11-19)34-28(41)23(16-25(32)38)35-30(43)44-18-20-12-8-5-9-13-20/h4-13,21-24,26,37,39H,14-18H2,1-3H3,(H5-,32,33,34,35,38,40,41,43)/p+1/t21-,22-,23-,24-,26-,36?/m0/s1.

What are the key properties of benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate?

benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 612.70 g/mol, XLogP of 0.01, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S,4S)-1-tert-butyl-2-carbamoyl-4-hydroxypyrrolidin-1-ium-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 56989821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).