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

C105H125BrFN21O17 — CID 163839052

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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 (PubChem CID 163839052) has the molecular formula C105H125BrFN21O17 and a molecular weight of 2052.19 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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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.

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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
• PubChem CID: 163839052
• Molecular Formula: C105H125BrFN21O17
• Molecular Weight: 2052.19 g/mol
• Exact Mass: 2049.87
• 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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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
• 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[nH]c2ccccc2c1Br)C(=O)O.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1F)C(=O)O
• InChI: InChI=1S/C27H33N5O5.C26H30BrN5O4.C26H30FN5O4.C26H32N6O4/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;3*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/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*2-3,6-7,9-10,21,28,31H,1,4-5,8,11-15H2,(H,29,33)(H,32,34)(H,35,36);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)/t22-;3*21-/m0000/s1
• InChIKey: OKHLQQAEAUYNDB-PNMOSREDSA-N
• XLogP: 9.74
• TPSA: 580.09 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 22
• Rotatable Bonds: 45
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2052.19
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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?

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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 (CID 163839052) 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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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.

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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?

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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 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[nH]c2ccccc2c1Br)C(=O)O.O=C(CCCCc1ccc2c(n1)CCNC2)NCC[C@H](NC(=O)c1[nH]c2ccccc2c1F)C(=O)O.

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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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?

The InChIKey is OKHLQQAEAUYNDB-PNMOSREDSA-N. The full InChI is InChI=1S/C27H33N5O5.C26H30BrN5O4.C26H30FN5O4.C26H32N6O4/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;3*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/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*2-3,6-7,9-10,21,28,31H,1,4-5,8,11-15H2,(H,29,33)(H,32,34)(H,35,36);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)/t22-;3*21-/m0000/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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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-amino-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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 has a molecular weight of 2052.19 g/mol, XLogP of 9.74, 45 rotatable bonds, 21 hydrogen bond donors, and 22 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-bromo-1H-indole-2-carbonyl)amino]-4-[5-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)pentanoylamino]butanoic acid;(2S)-2-[(3-fluoro-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 is sourced from PubChem (CID 163839052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).