4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid

C28H36N6O12 — CID 150959697

About 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid

4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid (PubChem CID 150959697) has the molecular formula C28H36N6O12 and a molecular weight of 648.63 g/mol. Its IUPAC name is 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid
• PubChem CID: 150959697
• Molecular Formula: C28H36N6O12
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.24
• IUPAC Name: 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid
• SMILES: O=C(O)CCCNC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C28H36N6O12/c35-17(5-3-15-33-19(37)9-10-20(33)38)31-25(27(45)29-13-1-7-23(41)42)26(28(46)30-14-2-8-24(43)44)32-18(36)6-4-16-34-21(39)11-12-22(34)40/h9-12,25-26H,1-8,13-16H2,(H,29,45)(H,30,46)(H,31,35)(H,32,36)(H,41,42)(H,43,44)/t25-,26+
• InChIKey: LLVJQIXIWGGMAN-WMPKNSHKSA-N
• XLogP: -2.67
• TPSA: 265.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid?

The IUPAC name of 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid (CID 150959697) is 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid.

What is the SMILES notation for 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid?

The canonical SMILES for 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid is O=C(O)CCCNC(=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)[C@@H](NC(=O)CCCN1C(=O)C=CC1=O)C(=O)NCCCC(=O)O.

What is the InChIKey of 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid?

The InChIKey is LLVJQIXIWGGMAN-WMPKNSHKSA-N. The full InChI is InChI=1S/C28H36N6O12/c35-17(5-3-15-33-19(37)9-10-20(33)38)31-25(27(45)29-13-1-7-23(41)42)26(28(46)30-14-2-8-24(43)44)32-18(36)6-4-16-34-21(39)11-12-22(34)40/h9-12,25-26H,1-8,13-16H2,(H,29,45)(H,30,46)(H,31,35)(H,32,36)(H,41,42)(H,43,44)/t25-,26+.

What are the key properties of 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid?

4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 648.63 g/mol, XLogP of -2.67, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3R)-4-(3-carboxypropylamino)-2,3-bis[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 150959697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).