4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid

C34H50N4O6S — CID 143668703

About 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid

4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid (PubChem CID 143668703) has the molecular formula C34H50N4O6S and a molecular weight of 642.86 g/mol. Its IUPAC name is 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid
• PubChem CID: 143668703
• Molecular Formula: C34H50N4O6S
• Molecular Weight: 642.86 g/mol
• Exact Mass: 642.35
• IUPAC Name: 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid
• SMILES: C=C[C@H](C)C(CCCCNC(=O)CNC(=O)OCC(C)(C)CCCCc1cccc2c1cc(C(=O)O)n2C)C(=O)NSC1CC1
• InChI: InChI=1S/C34H50N4O6S/c1-6-23(2)26(31(40)37-45-25-16-17-25)14-8-10-19-35-30(39)21-36-33(43)44-22-34(3,4)18-9-7-12-24-13-11-15-28-27(24)20-29(32(41)42)38(28)5/h6,11,13,15,20,23,25-26H,1,7-10,12,14,16-19,21-22H2,2-5H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t23-,26?/m0/s1
• InChIKey: KWWRDGZLAFBVJN-ZZHFZYNASA-N
• XLogP: 5.99
• TPSA: 138.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.86
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid?

The IUPAC name of 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid (CID 143668703) is 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid is C=C[C@H](C)C(CCCCNC(=O)CNC(=O)OCC(C)(C)CCCCc1cccc2c1cc(C(=O)O)n2C)C(=O)NSC1CC1.

What is the InChIKey of 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid?

The InChIKey is KWWRDGZLAFBVJN-ZZHFZYNASA-N. The full InChI is InChI=1S/C34H50N4O6S/c1-6-23(2)26(31(40)37-45-25-16-17-25)14-8-10-19-35-30(39)21-36-33(43)44-22-34(3,4)18-9-7-12-24-13-11-15-28-27(24)20-29(32(41)42)38(28)5/h6,11,13,15,20,23,25-26H,1,7-10,12,14,16-19,21-22H2,2-5H3,(H,35,39)(H,36,43)(H,37,40)(H,41,42)/t23-,26?/m0/s1.

What are the key properties of 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid?

4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid has a molecular weight of 642.86 g/mol, XLogP of 5.99, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-[[(6S)-5-(cyclopropylsulfanylcarbamoyl)-6-methyloct-7-enyl]amino]-2-oxoethyl]carbamoyloxy]-5,5-dimethylhexyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 143668703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).