6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid

C30H39N3O7S — CID 123545926

About 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid

6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid (PubChem CID 123545926) has the molecular formula C30H39N3O7S and a molecular weight of 585.72 g/mol. Its IUPAC name is 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid.

Molecular Properties

• Compound Name: 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid
• PubChem CID: 123545926
• Molecular Formula: C30H39N3O7S
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.25
• IUPAC Name: 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid
• SMILES: NC(O)C(CCCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC1C=CC(c2cc(-c3ccccc3)cs2)CC1
• InChI: InChI=1S/C30H39N3O7S/c31-29(39)23(7-4-8-27(35)36)33-30(40)24(14-16-28(37)38)32-26(34)15-11-19-9-12-21(13-10-19)25-17-22(18-41-25)20-5-2-1-3-6-20/h1-3,5-6,9,12,17-19,21,23-24,29,39H,4,7-8,10-11,13-16,31H2,(H,32,34)(H,33,40)(H,35,36)(H,37,38)
• InChIKey: AGGWSTAMQKIWOC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 179.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid?

The IUPAC name of 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid (CID 123545926) is 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid.

What is the SMILES notation for 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid?

The canonical SMILES for 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid is NC(O)C(CCCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCC1C=CC(c2cc(-c3ccccc3)cs2)CC1.

What is the InChIKey of 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid?

The InChIKey is AGGWSTAMQKIWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7S/c31-29(39)23(7-4-8-27(35)36)33-30(40)24(14-16-28(37)38)32-26(34)15-11-19-9-12-21(13-10-19)25-17-22(18-41-25)20-5-2-1-3-6-20/h1-3,5-6,9,12,17-19,21,23-24,29,39H,4,7-8,10-11,13-16,31H2,(H,32,34)(H,33,40)(H,35,36)(H,37,38).

What are the key properties of 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid?

6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid has a molecular weight of 585.72 g/mol, XLogP of 3.61, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)cyclohex-2-en-1-yl]propanoylamino]butanoyl]amino]-6-hydroxyhexanoic acid is sourced from PubChem (CID 123545926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).