(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane

C141H194Cl2F8N22O17 — CID 159638118

About (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane (PubChem CID 159638118) has the molecular formula C141H194Cl2F8N22O17 and a molecular weight of 2692.13 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane
• PubChem CID: 159638118
• Molecular Formula: C141H194Cl2F8N22O17
• Molecular Weight: 2692.13 g/mol
• Exact Mass: 2689.42
• IUPAC Name: (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane
• SMILES: C.C.C.C.C.CC(C)(O)CN1CCC[C@H]1C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O.O=C(N[C@@H](CCN1C2CCC1C(CCc1ccc3c(n1)NCCC3)C2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.O=C(N[C@@H](CCN1C2CCC1C(CCc1ccc3c(n1)NCCC3)C2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.O=C(N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl.O=C(O)[C@H](CCN1CC(CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1
• InChI: InChI=1S/C29H39N5O3.2C28H32F4N4O3.C27H43N5O5.C24H28Cl2N4O3.5CH4/c35-28(26-9-5-16-34(26)20-21-6-2-1-3-7-21)32-25(29(36)37)14-17-33-18-22(19-33)10-12-24-13-11-23-8-4-15-30-27(23)31-24;2*29-20-13-18(12-19(15-20)28(30,31)32)26(37)35-23(27(38)39)9-11-36-22-7-8-24(36)17(14-22)4-6-21-5-3-16-2-1-10-33-25(16)34-21;1-27(2,36)18-32-13-4-6-23(32)25(33)30-22(26(34)35)10-15-31-14-9-21(17-31)37-16-11-20-8-7-19-5-3-12-28-24(19)29-20;25-18-4-1-5-19(26)21(18)23(31)29-20(24(32)33)10-12-30-13-15(14-30)6-8-17-9-7-16-3-2-11-27-22(16)28-17;;;;;/h1-3,6-7,11,13,22,25-26H,4-5,8-10,12,14-20H2,(H,30,31)(H,32,35)(H,36,37);2*3,5,12-13,15,17,22-24H,1-2,4,6-11,14H2,(H,33,34)(H,35,37)(H,38,39);7-8,21-23,36H,3-6,9-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35);1,4-5,7,9,15,20H,2-3,6,8,10-14H2,(H,27,28)(H,29,31)(H,32,33);5*1H4/t25-,26-;2*17?,22?,23-,24?;21-,22+,23+;20-;;;;;/m00010...../s1
• InChIKey: MPZPASLRGARDHF-PNIDVJIYSA-N
• XLogP: 20.57
• TPSA: 508.74 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2692.13
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane?

The IUPAC name of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane (CID 159638118) is (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane.

What is the SMILES notation for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane?

The canonical SMILES for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane is C.C.C.C.C.CC(C)(O)CN1CCC[C@H]1C(=O)N[C@@H](CCN1CC[C@@H](OCCc2ccc3c(n2)NCCC3)C1)C(=O)O.O=C(N[C@@H](CCN1C2CCC1C(CCc1ccc3c(n1)NCCC3)C2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.O=C(N[C@@H](CCN1C2CCC1C(CCc1ccc3c(n1)NCCC3)C2)C(=O)O)c1cc(F)cc(C(F)(F)F)c1.O=C(N[C@@H](CCN1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)c1c(Cl)cccc1Cl.O=C(O)[C@H](CCN1CC(CCc2ccc3c(n2)NCCC3)C1)NC(=O)[C@@H]1CCCN1Cc1ccccc1.

What is the InChIKey of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane?

The InChIKey is MPZPASLRGARDHF-PNIDVJIYSA-N. The full InChI is InChI=1S/C29H39N5O3.2C28H32F4N4O3.C27H43N5O5.C24H28Cl2N4O3.5CH4/c35-28(26-9-5-16-34(26)20-21-6-2-1-3-7-21)32-25(29(36)37)14-17-33-18-22(19-33)10-12-24-13-11-23-8-4-15-30-27(23)31-24;2*29-20-13-18(12-19(15-20)28(30,31)32)26(37)35-23(27(38)39)9-11-36-22-7-8-24(36)17(14-22)4-6-21-5-3-16-2-1-10-33-25(16)34-21;1-27(2,36)18-32-13-4-6-23(32)25(33)30-22(26(34)35)10-15-31-14-9-21(17-31)37-16-11-20-8-7-19-5-3-12-28-24(19)29-20;25-18-4-1-5-19(26)21(18)23(31)29-20(24(32)33)10-12-30-13-15(14-30)6-8-17-9-7-16-3-2-11-27-22(16)28-17;;;;;/h1-3,6-7,11,13,22,25-26H,4-5,8-10,12,14-20H2,(H,30,31)(H,32,35)(H,36,37);2*3,5,12-13,15,17,22-24H,1-2,4,6-11,14H2,(H,33,34)(H,35,37)(H,38,39);7-8,21-23,36H,3-6,9-18H2,1-2H3,(H,28,29)(H,30,33)(H,34,35);1,4-5,7,9,15,20H,2-3,6,8,10-14H2,(H,27,28)(H,29,31)(H,32,33);5*1H4/t25-,26-;2*17?,22?,23-,24?;21-,22+,23+;20-;;;;;/m00010...../s1.

What are the key properties of (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane?

(2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane has a molecular weight of 2692.13 g/mol, XLogP of 20.57, 50 rotatable bonds, 16 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]azetidin-1-yl]butanoic acid;bis((2S)-2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-4-[2-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]-7-azabicyclo[2.2.1]heptan-7-yl]butanoic acid);(2S)-2-[[(2S)-1-(2-hydroxy-2-methylpropyl)pyrrolidine-2-carbonyl]amino]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrrolidin-1-yl]butanoic acid;methane is sourced from PubChem (CID 159638118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).