2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid

C37H52N6O9 — CID 58785909

About 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 58785909) has the molecular formula C37H52N6O9 and a molecular weight of 724.86 g/mol. Its IUPAC name is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid
• PubChem CID: 58785909
• Molecular Formula: C37H52N6O9
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.38
• IUPAC Name: 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid
• SMILES: CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1=C(C(=O)O)CCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C37H52N6O9/c1-4-12-26(31(45)36(50)39-20-28(44)42-29(32(38)46)22-13-7-5-8-14-22)40-34(48)27(19-21(2)3)41-35(49)30(23-15-9-6-10-16-23)43-33(47)24-17-11-18-25(24)37(51)52/h5,7-8,13-14,21,23,26-27,29-30H,4,6,9-12,15-20H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,44)(H,43,47)(H,51,52)/t26?,27-,29-,30-/m0/s1
• InChIKey: ZJCDZIOKVNQSRB-AGDVDVTHSA-N
• XLogP: 1.46
• TPSA: 242.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 58785909) is 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid is CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C1=C(C(=O)O)CCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid?

The InChIKey is ZJCDZIOKVNQSRB-AGDVDVTHSA-N. The full InChI is InChI=1S/C37H52N6O9/c1-4-12-26(31(45)36(50)39-20-28(44)42-29(32(38)46)22-13-7-5-8-14-22)40-34(48)27(19-21(2)3)41-35(49)30(23-15-9-6-10-16-23)43-33(47)24-17-11-18-25(24)37(51)52/h5,7-8,13-14,21,23,26-27,29-30H,4,6,9-12,15-20H2,1-3H3,(H2,38,46)(H,39,50)(H,40,48)(H,41,49)(H,42,44)(H,43,47)(H,51,52)/t26?,27-,29-,30-/m0/s1.

What are the key properties of 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid?

2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 724.86 g/mol, XLogP of 1.46, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-2-[[(2S)-1-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 58785909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).