(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid

C105H118N16O21S — CID 163880426

About (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid

(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (PubChem CID 163880426) has the molecular formula C105H118N16O21S and a molecular weight of 1972.26 g/mol. Its IUPAC name is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
• PubChem CID: 163880426
• Molecular Formula: C105H118N16O21S
• Molecular Weight: 1972.26 g/mol
• Exact Mass: 1970.84
• IUPAC Name: (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid
• SMILES: [H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2=S(=O)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2Nc3ccccc3C2=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2C=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)cc1
• InChI: InChI=1S/C27H30N4O5.C26H28N4O6S.2C26H30N4O5/c28-24(29)9-3-1-2-6-19(33)14-17-10-12-18(13-11-17)15-23(27(35)36)31-26(34)25-21(16-32)20-7-4-5-8-22(20)30-25;27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(33)34)30-25(32)23-24(37(35)36)19-7-4-5-8-20(19)29-23;2*27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(34)35)30-25(33)23-24(32)19-7-4-5-8-20(19)29-23/h4-5,7-8,10-13,16,23,30H,1-3,6,9,14-15H2,(H3,28,29)(H,31,34)(H,35,36);4-5,7-8,10-13,21H,1-3,6,9,14-15H2,(H3,27,28)(H,30,32)(H,33,34);4-5,7-8,10-13,21,29,32H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35);4-5,7-8,10-13,21,23,29H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35)/t23-;2*21-;21-,23?/m0000/s1
• InChIKey: PSSJNUZVWGIZQD-BTJHPZGPSA-N
• XLogP: 11.16
• TPSA: 677.84 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 53
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1972.26
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid (CID 163880426) is (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is [H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2=Nc3ccccc3C2=S(=O)=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)C2Nc3ccccc3C2=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2C=O)C(=O)O)cc1.[H]/N=C(\N)CCCCCC(=O)Cc1ccc(C[C@H](NC(=O)c2[nH]c3ccccc3c2O)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?

The InChIKey is PSSJNUZVWGIZQD-BTJHPZGPSA-N. The full InChI is InChI=1S/C27H30N4O5.C26H28N4O6S.2C26H30N4O5/c28-24(29)9-3-1-2-6-19(33)14-17-10-12-18(13-11-17)15-23(27(35)36)31-26(34)25-21(16-32)20-7-4-5-8-22(20)30-25;27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(33)34)30-25(32)23-24(37(35)36)19-7-4-5-8-20(19)29-23;2*27-22(28)9-3-1-2-6-18(31)14-16-10-12-17(13-11-16)15-21(26(34)35)30-25(33)23-24(32)19-7-4-5-8-20(19)29-23/h4-5,7-8,10-13,16,23,30H,1-3,6,9,14-15H2,(H3,28,29)(H,31,34)(H,35,36);4-5,7-8,10-13,21H,1-3,6,9,14-15H2,(H3,27,28)(H,30,32)(H,33,34);4-5,7-8,10-13,21,29,32H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35);4-5,7-8,10-13,21,23,29H,1-3,6,9,14-15H2,(H3,27,28)(H,30,33)(H,34,35)/t23-;2*21-;21-,23?/m0000/s1.

What are the key properties of (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid?

(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid has a molecular weight of 1972.26 g/mol, XLogP of 11.16, 53 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-sulfonylindole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 163880426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).