(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid

C28H42N8O8 — CID 89418136

About (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid

(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid (PubChem CID 89418136) has the molecular formula C28H42N8O8 and a molecular weight of 618.69 g/mol. Its IUPAC name is (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
• PubChem CID: 89418136
• Molecular Formula: C28H42N8O8
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.31
• IUPAC Name: (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid
• SMILES: CNC(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)O)NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)O
• InChI: InChI=1S/C28H42N8O8/c1-30-28(44)34-22(27(42)43)7-4-6-18-32-24(38)16-14-20(13-15-23(37)31-17-5-2-3-8-25(39)40)33-26(41)19-9-11-21(12-10-19)35-36-29/h9-12,20,22H,2-8,13-18H2,1H3,(H,31,37)(H,32,38)(H,33,41)(H,39,40)(H,42,43)(H2,30,34,44)/t20?,22-/m0/s1
• InChIKey: FVPYHNXSUZCXQH-IAXKEJLGSA-N
• XLogP: 2.72
• TPSA: 251.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid (CID 89418136) is (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid is CNC(=O)N[C@@H](CCCCNC(=O)CCC(CCC(=O)NCCCCCC(=O)O)NC(=O)c1ccc(N=[N+]=[N-])cc1)C(=O)O.

What is the InChIKey of (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid?

The InChIKey is FVPYHNXSUZCXQH-IAXKEJLGSA-N. The full InChI is InChI=1S/C28H42N8O8/c1-30-28(44)34-22(27(42)43)7-4-6-18-32-24(38)16-14-20(13-15-23(37)31-17-5-2-3-8-25(39)40)33-26(41)19-9-11-21(12-10-19)35-36-29/h9-12,20,22H,2-8,13-18H2,1H3,(H,31,37)(H,32,38)(H,33,41)(H,39,40)(H,42,43)(H2,30,34,44)/t20?,22-/m0/s1.

What are the key properties of (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid?

(2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid has a molecular weight of 618.69 g/mol, XLogP of 2.72, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[4-[(4-azidobenzoyl)amino]-7-(5-carboxypentylamino)-7-oxoheptanoyl]amino]-2-(methylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 89418136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).