6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid

C28H45N7O7S — CID 123803374

About 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid

6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid (PubChem CID 123803374) has the molecular formula C28H45N7O7S and a molecular weight of 623.78 g/mol. Its IUPAC name is 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
• PubChem CID: 123803374
• Molecular Formula: C28H45N7O7S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.31
• IUPAC Name: 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid
• SMILES: CC(N)Cc1ccc(NC(=S)NCCCCCC(=O)NC(CCC(=O)O)C(=O)NCCCCC(NC(N)=O)C(=O)O)cc1
• InChI: InChI=1S/C28H45N7O7S/c1-18(29)17-19-9-11-20(12-10-19)33-28(43)32-16-5-2-3-8-23(36)34-21(13-14-24(37)38)25(39)31-15-6-4-7-22(26(40)41)35-27(30)42/h9-12,18,21-22H,2-8,13-17,29H2,1H3,(H,31,39)(H,34,36)(H,37,38)(H,40,41)(H3,30,35,42)(H2,32,33,43)
• InChIKey: JWCVFNSVXZDECM-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 238.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid?

The IUPAC name of 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid (CID 123803374) is 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid.

What is the SMILES notation for 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid?

The canonical SMILES for 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid is CC(N)Cc1ccc(NC(=S)NCCCCCC(=O)NC(CCC(=O)O)C(=O)NCCCCC(NC(N)=O)C(=O)O)cc1.

What is the InChIKey of 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid?

The InChIKey is JWCVFNSVXZDECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N7O7S/c1-18(29)17-19-9-11-20(12-10-19)33-28(43)32-16-5-2-3-8-23(36)34-21(13-14-24(37)38)25(39)31-15-6-4-7-22(26(40)41)35-27(30)42/h9-12,18,21-22H,2-8,13-17,29H2,1H3,(H,31,39)(H,34,36)(H,37,38)(H,40,41)(H3,30,35,42)(H2,32,33,43).

What are the key properties of 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid?

6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid has a molecular weight of 623.78 g/mol, XLogP of 1.18, 21 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[6-[[4-(2-aminopropyl)phenyl]carbamothioylamino]hexanoylamino]-4-carboxybutanoyl]amino]-2-(carbamoylamino)hexanoic acid is sourced from PubChem (CID 123803374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).