2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid

C29H42N4O10 — CID 122593446

About 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid (PubChem CID 122593446) has the molecular formula C29H42N4O10 and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
• PubChem CID: 122593446
• Molecular Formula: C29H42N4O10
• Molecular Weight: 606.67 g/mol
• Exact Mass: 606.29
• IUPAC Name: 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
• SMILES: CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C29H42N4O10/c1-19(34)23(18-20-10-6-5-7-11-20)31-25(36)12-8-3-2-4-9-17-30-24(35)15-13-21(27(39)40)32-29(43)33-22(28(41)42)14-16-26(37)38/h5-7,10-11,21-23H,2-4,8-9,12-18H2,1H3,(H,30,35)(H,31,36)(H,37,38)(H,39,40)(H,41,42)(H2,32,33,43)/t21?,22?,23-/m0/s1
• InChIKey: FVDJSXOJOABNMI-VNXZQDSDSA-N
• XLogP: 1.61
• TPSA: 228.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.67
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid (CID 122593446) is 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid is CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid?

The InChIKey is FVDJSXOJOABNMI-VNXZQDSDSA-N. The full InChI is InChI=1S/C29H42N4O10/c1-19(34)23(18-20-10-6-5-7-11-20)31-25(36)12-8-3-2-4-9-17-30-24(35)15-13-21(27(39)40)32-29(43)33-22(28(41)42)14-16-26(37)38/h5-7,10-11,21-23H,2-4,8-9,12-18H2,1H3,(H,30,35)(H,31,36)(H,37,38)(H,39,40)(H,41,42)(H2,32,33,43)/t21?,22?,23-/m0/s1.

What are the key properties of 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid has a molecular weight of 606.67 g/mol, XLogP of 1.61, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 122593446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).