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

C133H158N26O25S — CID 163839966

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

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (PubChem CID 163839966) has the molecular formula C133H158N26O25S and a molecular weight of 2552.95 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
• PubChem CID: 163839966
• Molecular Formula: C133H158N26O25S
• Molecular Weight: 2552.95 g/mol
• Exact Mass: 2551.16
• IUPAC Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid
• SMILES: COc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)C1=Nc2ccccc2C1=S(=O)=O)C(=O)O.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1CO)C(=O)O.O=Cc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/2C27H33N5O5.C27H31N5O5.C26H32N6O4.C26H29N5O6S/c1-37-25-19-7-3-4-8-21(19)31-24(25)26(34)32-22(27(35)36)13-15-29-23(33)9-5-2-6-18-11-10-17-16-28-14-12-20(17)30-18;2*33-16-20-19-6-2-3-7-22(19)31-25(20)26(35)32-23(27(36)37)12-14-29-24(34)8-4-1-5-18-10-9-17-15-28-13-11-21(17)30-18;27-23-18-6-2-3-7-20(18)31-24(23)25(34)32-21(26(35)36)12-14-29-22(33)8-4-1-5-17-10-9-16-15-28-13-11-19(16)30-17;32-22(8-4-1-5-17-10-9-16-15-27-13-11-19(16)29-17)28-14-12-21(26(34)35)31-25(33)23-24(38(36)37)18-6-2-3-7-20(18)30-23/h3-4,7-8,10-11,22,28,31H,2,5-6,9,12-16H2,1H3,(H,29,33)(H,32,34)(H,35,36);2-3,6-7,9-10,23,28,31,33H,1,4-5,8,11-16H2,(H,29,34)(H,32,35)(H,36,37);2-3,6-7,9-10,16,23,28,31H,1,4-5,8,11-15H2,(H,29,34)(H,32,35)(H,36,37);2-3,6-7,9-10,21,28,31H,1,4-5,8,11-15,27H2,(H,29,33)(H,32,34)(H,35,36);2-3,6-7,9-10,21,27H,1,4-5,8,11-15H2,(H,28,32)(H,31,33)(H,34,35)/t22-;2*23-;2*21-/m00000/s1
• InChIKey: OLCSTILDEYOWNP-HQADCRPPSA-N
• XLogP: 8.84
• TPSA: 784.31 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 32
• Rotatable Bonds: 58
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.95
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid (CID 163839966) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-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-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is COc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)C1=Nc2ccccc2C1=S(=O)=O)C(=O)O.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1CO)C(=O)O.O=Cc1c(C(=O)N[C@@H](CCNC(=O)CCCCc2ccc3c(n2)CCNC3)C(=O)O)[nH]c2ccccc12.

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

The InChIKey is OLCSTILDEYOWNP-HQADCRPPSA-N. The full InChI is InChI=1S/2C27H33N5O5.C27H31N5O5.C26H32N6O4.C26H29N5O6S/c1-37-25-19-7-3-4-8-21(19)31-24(25)26(34)32-22(27(35)36)13-15-29-23(33)9-5-2-6-18-11-10-17-16-28-14-12-20(17)30-18;2*33-16-20-19-6-2-3-7-22(19)31-25(20)26(35)32-23(27(36)37)12-14-29-24(34)8-4-1-5-18-10-9-17-15-28-13-11-21(17)30-18;27-23-18-6-2-3-7-20(18)31-24(23)25(34)32-21(26(35)36)12-14-29-22(33)8-4-1-5-17-10-9-16-15-28-13-11-19(16)30-17;32-22(8-4-1-5-17-10-9-16-15-27-13-11-19(16)29-17)28-14-12-21(26(34)35)31-25(33)23-24(38(36)37)18-6-2-3-7-20(18)30-23/h3-4,7-8,10-11,22,28,31H,2,5-6,9,12-16H2,1H3,(H,29,33)(H,32,34)(H,35,36);2-3,6-7,9-10,23,28,31,33H,1,4-5,8,11-16H2,(H,29,34)(H,32,35)(H,36,37);2-3,6-7,9-10,16,23,28,31H,1,4-5,8,11-15H2,(H,29,34)(H,32,35)(H,36,37);2-3,6-7,9-10,21,28,31H,1,4-5,8,11-15,27H2,(H,29,33)(H,32,34)(H,35,36);2-3,6-7,9-10,21,27H,1,4-5,8,11-15H2,(H,28,32)(H,31,33)(H,34,35)/t22-;2*23-;2*21-/m00000/s1.

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

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid has a molecular weight of 2552.95 g/mol, XLogP of 8.84, 58 rotatable bonds, 26 hydrogen bond donors, and 32 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-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-formyl-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-sulfonylindole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 163839966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).