2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid

C110H128N16O18S — CID 163501642

About 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 163501642) has the molecular formula C110H128N16O18S and a molecular weight of 1994.39 g/mol. Its IUPAC name is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163501642
• Molecular Formula: C110H128N16O18S
• Molecular Weight: 1994.39 g/mol
• Exact Mass: 1992.93
• IUPAC Name: 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2=S(=C)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C(C)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2CC)C(=O)O)cc1
• InChI: InChI=1S/C28H32N4O5.C28H34N4O4.C27H30N4O5S.C27H32N4O4/c1-17(33)25-21-8-5-6-9-22(21)31-26(25)27(35)32-23(28(36)37)16-19-13-11-18(12-14-19)15-20(34)7-3-2-4-10-24(29)30;1-2-21-22-9-6-7-10-23(22)31-26(21)27(34)32-24(28(35)36)17-19-14-12-18(13-15-19)16-20(33)8-4-3-5-11-25(29)30;1-37(36)25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29;1-17-21-8-5-6-9-22(21)30-25(17)26(33)31-23(27(34)35)16-19-13-11-18(12-14-19)15-20(32)7-3-2-4-10-24(28)29/h5-6,8-9,11-14,23,31H,2-4,7,10,15-16H2,1H3,(H3,29,30)(H,32,35)(H,36,37);6-7,9-10,12-15,24,31H,2-5,8,11,16-17H2,1H3,(H3,29,30)(H,32,34)(H,35,36);5-6,8-9,11-14,22H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35);5-6,8-9,11-14,23,30H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35)
• InChIKey: CVGMGAURLDGOKF-UHFFFAOYSA-N
• XLogP: 14.13
• TPSA: 627.23 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 54
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1994.39
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?

The IUPAC name of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid (CID 163501642) is 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)C2=Nc3ccccc3C2=S(=C)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C(C)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2C)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(CC(NC(=O)c2[nH]c3ccccc3c2CC)C(=O)O)cc1.

What is the InChIKey of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?

The InChIKey is CVGMGAURLDGOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5.C28H34N4O4.C27H30N4O5S.C27H32N4O4/c1-17(33)25-21-8-5-6-9-22(21)31-26(25)27(35)32-23(28(36)37)16-19-13-11-18(12-14-19)15-20(34)7-3-2-4-10-24(29)30;1-2-21-22-9-6-7-10-23(22)31-26(21)27(34)32-24(28(35)36)17-19-14-12-18(13-15-19)16-20(33)8-4-3-5-11-25(29)30;1-37(36)25-20-8-5-6-9-21(20)30-24(25)26(33)31-22(27(34)35)16-18-13-11-17(12-14-18)15-19(32)7-3-2-4-10-23(28)29;1-17-21-8-5-6-9-22(21)30-25(17)26(33)31-23(27(34)35)16-19-13-11-18(12-14-19)15-20(32)7-3-2-4-10-24(28)29/h5-6,8-9,11-14,23,31H,2-4,7,10,15-16H2,1H3,(H3,29,30)(H,32,35)(H,36,37);6-7,9-10,12-15,24,31H,2-5,8,11,16-17H2,1H3,(H3,29,30)(H,32,34)(H,35,36);5-6,8-9,11-14,22H,1-4,7,10,15-16H2,(H3,28,29)(H,31,33)(H,34,35);5-6,8-9,11-14,23,30H,2-4,7,10,15-16H2,1H3,(H3,28,29)(H,31,33)(H,34,35).

What are the key properties of 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid?

2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 1994.39 g/mol, XLogP of 14.13, 54 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoic acid;3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163501642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).