3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

C33H52N6O13 — CID 23520954

About 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid

3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (PubChem CID 23520954) has the molecular formula C33H52N6O13 and a molecular weight of 740.81 g/mol. Its IUPAC name is 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
• PubChem CID: 23520954
• Molecular Formula: C33H52N6O13
• Molecular Weight: 740.81 g/mol
• Exact Mass: 740.36
• IUPAC Name: 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid
• SMILES: CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)O
• InChI: InChI=1S/C33H52N6O13/c1-7-9-19(27(45)33(51)52)35-30(48)22-10-8-15-39(22)32(50)26(17(4)5)38-31(49)25(16(2)3)37-29(47)21(12-14-24(43)44)36-28(46)20(34-18(6)40)11-13-23(41)42/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,34,40)(H,35,48)(H,36,46)(H,37,47)(H,38,49)(H,41,42)(H,43,44)(H,51,52)
• InChIKey: FOECSRWENNUSJN-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 294.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.81
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	8
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 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The IUPAC name of 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid (CID 23520954) is 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid.

What is the SMILES notation for 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The canonical SMILES for 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)O.

What is the InChIKey of 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

The InChIKey is FOECSRWENNUSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N6O13/c1-7-9-19(27(45)33(51)52)35-30(48)22-10-8-15-39(22)32(50)26(17(4)5)38-31(49)25(16(2)3)37-29(47)21(12-14-24(43)44)36-28(46)20(34-18(6)40)11-13-23(41)42/h16-17,19-22,25-26H,7-15H2,1-6H3,(H,34,40)(H,35,48)(H,36,46)(H,37,47)(H,38,49)(H,41,42)(H,43,44)(H,51,52).

What are the key properties of 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid?

3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid has a molecular weight of 740.81 g/mol, XLogP of -1.08, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[2-[[2-[[2-[(2-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoic acid is sourced from PubChem (CID 23520954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).