(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C109H135N13O19 — CID 163421146

About (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 163421146) has the molecular formula C109H135N13O19 and a molecular weight of 1931.35 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• PubChem CID: 163421146
• Molecular Formula: C109H135N13O19
• Molecular Weight: 1931.35 g/mol
• Exact Mass: 1930.00
• IUPAC Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
• SMILES: COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1Nc2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1[nH]c2ccccc2c1O
• InChI: InChI=1S/C28H35N3O5.C27H34N4O4.2C27H33N3O5/c1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18;2*31-25-21-6-1-2-7-22(21)29-24(25)26(32)30-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-28-15-13-18/h2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);1-2,6-11,18,23,29-30H,3-5,12-17,28H2,(H,31,32)(H,33,34);1-2,6-11,18,23,28-29,31H,3-5,12-17H2,(H,30,32)(H,33,34);1-2,6-11,18,23-24,28-29H,3-5,12-17H2,(H,30,32)(H,33,34)/t24-;2*23-;23-,24?/m0000/s1
• InChIKey: AIOANRVZARSEJZ-OXJOJFGMSA-N
• XLogP: 14.75
• TPSA: 482.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1931.35
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 163421146) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is COc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)C1Nc2ccccc2C1=O.O=C(N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1[nH]c2ccccc2c1O.

What is the InChIKey of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

The InChIKey is AIOANRVZARSEJZ-OXJOJFGMSA-N. The full InChI is InChI=1S/C28H35N3O5.C27H34N4O4.2C27H33N3O5/c1-35-26-22-7-2-3-8-23(22)30-25(26)27(32)31-24(28(33)34)18-20-9-11-21(12-10-20)36-17-5-4-6-19-13-15-29-16-14-19;28-24-21-6-1-2-7-22(21)30-25(24)26(32)31-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-29-15-13-18;2*31-25-21-6-1-2-7-22(21)29-24(25)26(32)30-23(27(33)34)17-19-8-10-20(11-9-19)35-16-4-3-5-18-12-14-28-15-13-18/h2-3,7-12,19,24,29-30H,4-6,13-18H2,1H3,(H,31,32)(H,33,34);1-2,6-11,18,23,29-30H,3-5,12-17,28H2,(H,31,32)(H,33,34);1-2,6-11,18,23,28-29,31H,3-5,12-17H2,(H,30,32)(H,33,34);1-2,6-11,18,23-24,28-29H,3-5,12-17H2,(H,30,32)(H,33,34)/t24-;2*23-;23-,24?/m0000/s1.

What are the key properties of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 1931.35 g/mol, XLogP of 14.75, 45 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-oxo-1,2-dihydroindole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 163421146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).