(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

C137H162BrFN20O22 — CID 163499564

About (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163499564) has the molecular formula C137H162BrFN20O22 and a molecular weight of 2539.82 g/mol. Its IUPAC name is (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 163499564
• Molecular Formula: C137H162BrFN20O22
• Molecular Weight: 2539.82 g/mol
• Exact Mass: 2537.13
• IUPAC Name: (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
• SMILES: NC1C(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1CO)C(=O)O.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1F)C(=O)O.O=Cc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C28H34N4O5.C28H32N4O5.C27H31BrN4O4.C27H31FN4O4.C27H34N4O4/c2*33-17-21-20-9-3-5-11-23(20)31-26(21)27(35)32-24(28(36)37)15-16-29-25(34)12-6-2-8-19-14-13-18-7-1-4-10-22(18)30-19;2*28-24-19-9-3-5-11-21(19)31-25(24)26(34)32-22(27(35)36)15-16-29-23(33)12-6-2-8-18-14-13-17-7-1-4-10-20(17)30-18;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/h3,5,9,11,13-14,24,31,33H,1-2,4,6-8,10,12,15-17H2,(H,29,34)(H,32,35)(H,36,37);3,5,9,11,13-14,17,24,31H,1-2,4,6-8,10,12,15-16H2,(H,29,34)(H,32,35)(H,36,37);2*3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16H2,(H,29,33)(H,32,34)(H,35,36);1-2,6-11,18,23-24,29H,3-5,12-17,28H2,(H,31,32)(H,33,34)/t2*24-;2*22-;23-,24?/m00000/s1
• InChIKey: CTOBTAIBURGACN-MZACFVOASA-N
• XLogP: 17.52
• TPSA: 660.06 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2539.82
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The IUPAC name of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (CID 163499564) is (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is NC1C(C(=O)N[C@@H](Cc2ccc(OCCCCC3CCNCC3)cc2)C(=O)O)=Nc2ccccc21.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1Br)C(=O)O.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1CO)C(=O)O.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1F)C(=O)O.O=Cc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The InChIKey is CTOBTAIBURGACN-MZACFVOASA-N. The full InChI is InChI=1S/C28H34N4O5.C28H32N4O5.C27H31BrN4O4.C27H31FN4O4.C27H34N4O4/c2*33-17-21-20-9-3-5-11-23(20)31-26(21)27(35)32-24(28(36)37)15-16-29-25(34)12-6-2-8-19-14-13-18-7-1-4-10-22(18)30-19;2*28-24-19-9-3-5-11-21(19)31-25(24)26(34)32-22(27(35)36)15-16-29-23(33)12-6-2-8-18-14-13-17-7-1-4-10-20(17)30-18;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/h3,5,9,11,13-14,24,31,33H,1-2,4,6-8,10,12,15-17H2,(H,29,34)(H,32,35)(H,36,37);3,5,9,11,13-14,17,24,31H,1-2,4,6-8,10,12,15-16H2,(H,29,34)(H,32,35)(H,36,37);2*3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16H2,(H,29,33)(H,32,34)(H,35,36);1-2,6-11,18,23-24,29H,3-5,12-17,28H2,(H,31,32)(H,33,34)/t2*24-;2*22-;23-,24?/m00000/s1.

What are the key properties of (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

(2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 2539.82 g/mol, XLogP of 17.52, 57 rotatable bonds, 21 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163499564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).