2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid

C35H52N6O11 — CID 58606070

About 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid

2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58606070) has the molecular formula C35H52N6O11 and a molecular weight of 732.83 g/mol. Its IUPAC name is 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 58606070
• Molecular Formula: C35H52N6O11
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.37
• IUPAC Name: 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCc1ccccc1)C(N)=O
• InChI: InChI=1S/C35H52N6O11/c1-6-10-24(30(45)33(48)37-16-27(42)38-25(31(36)46)14-13-22-11-8-7-9-12-22)39-32(47)26-15-23(51-19-28(43)44)17-41(26)34(49)29(21(4)5)40-35(50)52-18-20(2)3/h7-9,11-12,20-21,23-26,29H,6,10,13-19H2,1-5H3,(H2,36,46)(H,37,48)(H,38,42)(H,39,47)(H,40,50)(H,43,44)/t23-,24?,25?,26+,29?/m1/s1
• InChIKey: ILQOJSVLHNFWTP-LGJCRVEUSA-N
• XLogP: 0.04
• TPSA: 252.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid (CID 58606070) is 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCC(=O)O)CN1C(=O)C(NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCc1ccccc1)C(N)=O.

What is the InChIKey of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is ILQOJSVLHNFWTP-LGJCRVEUSA-N. The full InChI is InChI=1S/C35H52N6O11/c1-6-10-24(30(45)33(48)37-16-27(42)38-25(31(36)46)14-13-22-11-8-7-9-12-22)39-32(47)26-15-23(51-19-28(43)44)17-41(26)34(49)29(21(4)5)40-35(50)52-18-20(2)3/h7-9,11-12,20-21,23-26,29H,6,10,13-19H2,1-5H3,(H2,36,46)(H,37,48)(H,38,42)(H,39,47)(H,40,50)(H,43,44)/t23-,24?,25?,26+,29?/m1/s1.

What are the key properties of 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid?

2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 732.83 g/mol, XLogP of 0.04, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-5-[[1-[[2-[(1-amino-1-oxo-4-phenylbutan-2-yl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1-[3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58606070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).