[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate

C27H39N5O8 — CID 135309225

About [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate

[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate (PubChem CID 135309225) has the molecular formula C27H39N5O8 and a molecular weight of 561.64 g/mol. Its IUPAC name is [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
• PubChem CID: 135309225
• Molecular Formula: C27H39N5O8
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.28
• IUPAC Name: [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
• SMILES: Cc1ccc(C[C@]2(C(=O)NC(C(N)=O)C(C)O)CCCN2C(=O)[C@@H]2CCCN2C(=O)C(OC(N)=O)C(C)O)cc1
• InChI: InChI=1S/C27H39N5O8/c1-15-7-9-18(10-8-15)14-27(25(38)30-20(16(2)33)22(28)35)11-5-13-32(27)23(36)19-6-4-12-31(19)24(37)21(17(3)34)40-26(29)39/h7-10,16-17,19-21,33-34H,4-6,11-14H2,1-3H3,(H2,28,35)(H2,29,39)(H,30,38)/t16?,17?,19-,20?,21?,27-/m0/s1
• InChIKey: NUNPMUVCBCOTLL-RSEVPJEZSA-N
• XLogP: -0.91
• TPSA: 205.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate?

The IUPAC name of [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate (CID 135309225) is [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate.

What is the SMILES notation for [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate?

The canonical SMILES for [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate is Cc1ccc(C[C@]2(C(=O)NC(C(N)=O)C(C)O)CCCN2C(=O)[C@@H]2CCCN2C(=O)C(OC(N)=O)C(C)O)cc1.

What is the InChIKey of [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate?

The InChIKey is NUNPMUVCBCOTLL-RSEVPJEZSA-N. The full InChI is InChI=1S/C27H39N5O8/c1-15-7-9-18(10-8-15)14-27(25(38)30-20(16(2)33)22(28)35)11-5-13-32(27)23(36)19-6-4-12-31(19)24(37)21(17(3)34)40-26(29)39/h7-10,16-17,19-21,33-34H,4-6,11-14H2,1-3H3,(H2,28,35)(H2,29,39)(H,30,38)/t16?,17?,19-,20?,21?,27-/m0/s1.

What are the key properties of [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate?

[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate has a molecular weight of 561.64 g/mol, XLogP of -0.91, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 135309225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).