(2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride

C86H110ClN15O9 — CID 158098900

About (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride

(2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride (PubChem CID 158098900) has the molecular formula C86H110ClN15O9 and a molecular weight of 1533.37 g/mol. Its IUPAC name is (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride
• PubChem CID: 158098900
• Molecular Formula: C86H110ClN15O9
• Molecular Weight: 1533.37 g/mol
• Exact Mass: 1531.83
• IUPAC Name: (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride
• SMILES: CC[C@@H](CCc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O.C[C@H](N)CCc1c[nH]c2ccccc12.Cl.O=C(O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O.O=C(O)C[C@@H](CCc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O
• InChI: InChI=1S/C29H35N5O4.C29H37N5O2.C16H21N3O3.C12H16N2.ClH/c35-26(32-23(16-27(36)37)12-9-21-17-31-25-6-2-1-5-24(21)25)18-34-15-13-20(29(34)38)8-11-22-10-7-19-4-3-14-30-28(19)33-22;1-2-23(12-11-22-18-31-26-8-4-3-7-25(22)26)32-27(35)19-34-17-15-21(29(34)36)10-14-24-13-9-20-6-5-16-30-28(20)33-24;20-14(21)10-19-9-7-12(16(19)22)4-6-13-5-3-11-2-1-8-17-15(11)18-13;1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12;/h1-2,5-7,10,17,20,23,31H,3-4,8-9,11-16,18H2,(H,30,33)(H,32,35)(H,36,37);3-4,7-9,13,18,21,23,31H,2,5-6,10-12,14-17,19H2,1H3,(H,30,33)(H,32,35);3,5,12H,1-2,4,6-10H2,(H,17,18)(H,20,21);2-5,8-9,14H,6-7,13H2,1H3;1H/t20-,23-;21-,23+;12-;9-;/m1110./s1
• InChIKey: OKBCHRJZPWIMHM-KDMVRGDNSA-N
• XLogP: 11.70
• TPSA: 341.88 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1533.37
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride?

The IUPAC name of (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride (CID 158098900) is (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride?

The canonical SMILES for (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride is CC[C@@H](CCc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O.C[C@H](N)CCc1c[nH]c2ccccc12.Cl.O=C(O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O.O=C(O)C[C@@H](CCc1c[nH]c2ccccc12)NC(=O)CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1=O.

What is the InChIKey of (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride?

The InChIKey is OKBCHRJZPWIMHM-KDMVRGDNSA-N. The full InChI is InChI=1S/C29H35N5O4.C29H37N5O2.C16H21N3O3.C12H16N2.ClH/c35-26(32-23(16-27(36)37)12-9-21-17-31-25-6-2-1-5-24(21)25)18-34-15-13-20(29(34)38)8-11-22-10-7-19-4-3-14-30-28(19)33-22;1-2-23(12-11-22-18-31-26-8-4-3-7-25(22)26)32-27(35)19-34-17-15-21(29(34)36)10-14-24-13-9-20-6-5-16-30-28(20)33-24;20-14(21)10-19-9-7-12(16(19)22)4-6-13-5-3-11-2-1-8-17-15(11)18-13;1-9(13)6-7-10-8-14-12-5-3-2-4-11(10)12;/h1-2,5-7,10,17,20,23,31H,3-4,8-9,11-16,18H2,(H,30,33)(H,32,35)(H,36,37);3-4,7-9,13,18,21,23,31H,2,5-6,10-12,14-17,19H2,1H3,(H,30,33)(H,32,35);3,5,12H,1-2,4,6-10H2,(H,17,18)(H,20,21);2-5,8-9,14H,6-7,13H2,1H3;1H/t20-,23-;21-,23+;12-;9-;/m1110./s1.

What are the key properties of (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride?

(2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 1533.37 g/mol, XLogP of 11.70, 29 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(1H-indol-3-yl)butan-2-amine;(3R)-5-(1H-indol-3-yl)-3-[[2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetyl]amino]pentanoic acid;N-[(3S)-1-(1H-indol-3-yl)pentan-3-yl]-2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetamide;2-[(3R)-2-oxo-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 158098900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).