(2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid

C158H162BrCl7FN17O26 — CID 159775306

About (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid

(2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid (PubChem CID 159775306) has the molecular formula C158H162BrCl7FN17O26 and a molecular weight of 3062.20 g/mol. Its IUPAC name is (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
• PubChem CID: 159775306
• Molecular Formula: C158H162BrCl7FN17O26
• Molecular Weight: 3062.20 g/mol
• Exact Mass: 3055.89
• IUPAC Name: (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid
• SMILES: C/C(N)=N\CCCC(=O)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(F)cccc2Br)C(=O)O)cc1
• InChI: InChI=1S/C28H28Cl2N2O4.C28H31N3O6.C27H28ClN3O4.C26H25BrFN3O4.C26H25Cl2N3O4.C23H25Cl2N3O4/c29-23-10-6-11-24(30)26(23)27(34)32-25(28(35)36)18-20-14-12-19(13-15-20)17-22(33)9-3-1-2-7-21-8-4-5-16-31-21;1-36-23-8-5-9-24(37-2)26(23)27(33)31-22(28(34)35)18-20-13-11-19(12-14-20)17-21(32)7-6-16-30-25-10-3-4-15-29-25;1-18-6-4-8-22(28)25(18)26(33)31-23(27(34)35)17-20-12-10-19(11-13-20)16-21(32)7-5-15-30-24-9-2-3-14-29-24;2*27-20-6-3-7-21(28)24(20)25(33)31-22(26(34)35)16-18-11-9-17(10-12-18)15-19(32)5-4-14-30-23-8-1-2-13-29-23;1-14(26)27-11-3-4-17(29)12-15-7-9-16(10-8-15)13-20(23(31)32)28-22(30)21-18(24)5-2-6-19(21)25/h4-6,8,10-16,25H,1-3,7,9,17-18H2,(H,32,34)(H,35,36);3-5,8-15,22H,6-7,16-18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35);2-4,6,8-14,23H,5,7,15-17H2,1H3,(H,29,30)(H,31,33)(H,34,35);2*1-3,6-13,22H,4-5,14-16H2,(H,29,30)(H,31,33)(H,34,35);2,5-10,20H,3-4,11-13H2,1H3,(H2,26,27)(H,28,30)(H,31,32)/t25-;22-;23-;2*22-;20-/m000000/s1
• InChIKey: NGQSNFGEBCLNJE-ACVRJPEPSA-N
• XLogP: 26.65
• TPSA: 670.23 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 30
• Rotatable Bonds: 74
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3062.20
LogP ≤ 5	26.65
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?

The IUPAC name of (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid (CID 159775306) is (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid is C/C(N)=N\CCCC(=O)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.COc1cccc(OC)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O.Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(CC(=O)CCCNc2ccccn2)cc1)C(=O)O.O=C(CCCCCc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.O=C(CCCNc1ccccn1)Cc1ccc(C[C@H](NC(=O)c2c(F)cccc2Br)C(=O)O)cc1.

What is the InChIKey of (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?

The InChIKey is NGQSNFGEBCLNJE-ACVRJPEPSA-N. The full InChI is InChI=1S/C28H28Cl2N2O4.C28H31N3O6.C27H28ClN3O4.C26H25BrFN3O4.C26H25Cl2N3O4.C23H25Cl2N3O4/c29-23-10-6-11-24(30)26(23)27(34)32-25(28(35)36)18-20-14-12-19(13-15-20)17-22(33)9-3-1-2-7-21-8-4-5-16-31-21;1-36-23-8-5-9-24(37-2)26(23)27(33)31-22(28(34)35)18-20-13-11-19(12-14-20)17-21(32)7-6-16-30-25-10-3-4-15-29-25;1-18-6-4-8-22(28)25(18)26(33)31-23(27(34)35)17-20-12-10-19(11-13-20)16-21(32)7-5-15-30-24-9-2-3-14-29-24;2*27-20-6-3-7-21(28)24(20)25(33)31-22(26(34)35)16-18-11-9-17(10-12-18)15-19(32)5-4-14-30-23-8-1-2-13-29-23;1-14(26)27-11-3-4-17(29)12-15-7-9-16(10-8-15)13-20(23(31)32)28-22(30)21-18(24)5-2-6-19(21)25/h4-6,8,10-16,25H,1-3,7,9,17-18H2,(H,32,34)(H,35,36);3-5,8-15,22H,6-7,16-18H2,1-2H3,(H,29,30)(H,31,33)(H,34,35);2-4,6,8-14,23H,5,7,15-17H2,1H3,(H,29,30)(H,31,33)(H,34,35);2*1-3,6-13,22H,4-5,14-16H2,(H,29,30)(H,31,33)(H,34,35);2,5-10,20H,3-4,11-13H2,1H3,(H2,26,27)(H,28,30)(H,31,32)/t25-;22-;23-;2*22-;20-/m000000/s1.

What are the key properties of (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid?

(2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid has a molecular weight of 3062.20 g/mol, XLogP of 26.65, 74 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-(1-aminoethylideneamino)-2-oxopentyl]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid;(2S)-2-[(2-bromo-6-fluorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid;(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-oxo-7-pyridin-2-ylheptyl)phenyl]propanoic acid;(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-[4-[2-oxo-5-(pyridin-2-ylamino)pentyl]phenyl]propanoic acid is sourced from PubChem (CID 159775306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).