(2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

C137H164N22O24S — CID 163952587

About (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid

(2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163952587) has the molecular formula C137H164N22O24S and a molecular weight of 2535.02 g/mol. Its IUPAC name is (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 163952587
• Molecular Formula: C137H164N22O24S
• Molecular Weight: 2535.02 g/mol
• Exact Mass: 2533.20
• IUPAC Name: (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid
• SMILES: COC1C(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)=Nc2ccccc21.COc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.NC1C(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)=Nc2ccccc21.Nc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)C1=Nc2ccccc2C1=S(=O)=O)C(=O)O
• InChI: InChI=1S/2C28H34N4O5.2C27H33N5O4.C27H30N4O6S/c2*1-37-26-20-10-4-6-12-22(20)31-25(26)27(34)32-23(28(35)36)16-17-29-24(33)13-7-3-9-19-15-14-18-8-2-5-11-21(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;32-23(12-6-2-8-18-14-13-17-7-1-4-10-20(17)29-18)28-16-15-22(27(34)35)31-26(33)24-25(38(36)37)19-9-3-5-11-21(19)30-24/h4,6,10,12,14-15,23,31H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36);4,6,10,12,14-15,23,26H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22,24H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22H,1-2,4,6-8,10,12,15-16H2,(H,28,32)(H,31,33)(H,34,35)/t23-;23-,26?;22-;22-,24?;22-/m00000/s1
• InChIKey: SAPMPTYTWQDCDN-RVERMRSJSA-N
• XLogP: 14.37
• TPSA: 715.25 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 29
• Rotatable Bonds: 57
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2535.02
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The IUPAC name of (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid (CID 163952587) is (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-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-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is COC1C(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)=Nc2ccccc21.COc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.NC1C(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)=Nc2ccccc21.Nc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCCC3)C(=O)O)[nH]c2ccccc12.O=C(CCCCc1ccc2c(n1)CCCC2)NCC[C@H](NC(=O)C1=Nc2ccccc2C1=S(=O)=O)C(=O)O.

What is the InChIKey of (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

The InChIKey is SAPMPTYTWQDCDN-RVERMRSJSA-N. The full InChI is InChI=1S/2C28H34N4O5.2C27H33N5O4.C27H30N4O6S/c2*1-37-26-20-10-4-6-12-22(20)31-25(26)27(34)32-23(28(35)36)16-17-29-24(33)13-7-3-9-19-15-14-18-8-2-5-11-21(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;32-23(12-6-2-8-18-14-13-17-7-1-4-10-20(17)29-18)28-16-15-22(27(34)35)31-26(33)24-25(38(36)37)19-9-3-5-11-21(19)30-24/h4,6,10,12,14-15,23,31H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36);4,6,10,12,14-15,23,26H,2-3,5,7-9,11,13,16-17H2,1H3,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22,31H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22,24H,1-2,4,6-8,10,12,15-16,28H2,(H,29,33)(H,32,34)(H,35,36);3,5,9,11,13-14,22H,1-2,4,6-8,10,12,15-16H2,(H,28,32)(H,31,33)(H,34,35)/t23-;23-,26?;22-;22-,24?;22-/m00000/s1.

What are the key properties of (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid?

(2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 2535.02 g/mol, XLogP of 14.37, 57 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-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]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-3H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163952587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).