6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid

C98H118Cl2N12O17 — CID 159128137

IUPAC6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid
SMILESCc1ccnc(CCCCCCCC(=O)CC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.NC(N)=NCCCCC(=O)NCC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C33H35N3O4.C24H30N2O5.C23H27Cl2N3O4.C18H26N4O4/c1-23-16-18-35-31(19-23)34-17-5-4-11-32(38)36-22-28(37)20-27(21-33(39)40)24-12-14-26(15-13-24)30-10-6-8-25-7-2-3-9-29(25)30;1-18-12-13-25-21(14-18)9-5-3-2-4-6-11-23(27)16-20(17-24(28)29)19-8-7-10-22(15-19)26(30)31;1-15-5-7-27-21(8-15)26-6-3-2-4-22(30)28-14-20(29)11-17(12-23(31)32)16-9-18(24)13-19(25)10-16;19-18(20)21-9-5-4-8-16(24)22-12-15(23)10-14(11-17(25)26)13-6-2-1-3-7-13/h2-3,6-10,12-16,18-19,27H,4-5,11,17,20-22H2,1H3,(H,34,35)(H,36,38)(H,39,40);7-8,10,12-15,20H,2-6,9,11,16-17H2,1H3,(H,28,29);5,7-10,13,17H,2-4,6,11-12,14H2,1H3,(H,26,27)(H,28,30)(H,31,32);1-3,6-7,14H,4-5,8-12H2,(H,22,24)(H,25,26)(H4,19,20,21)
InChIKeyKGNOFOFZWLFDBX-UHFFFAOYSA-N
MW1806.99 g/mol
LogP16.90
Rot. Bonds53

About 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid

6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid (PubChem CID 159128137) has the molecular formula C98H118Cl2N12O17 and a molecular weight of 1806.99 g/mol. Its IUPAC name is 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid.

Molecular Properties

Compound Name6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid
PubChem CID159128137
Molecular FormulaC98H118Cl2N12O17
Molecular Weight1806.99 g/mol
Exact Mass1804.81
IUPAC Name6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid
SMILESCc1ccnc(CCCCCCCC(=O)CC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.NC(N)=NCCCCC(=O)NCC(=O)CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C33H35N3O4.C24H30N2O5.C23H27Cl2N3O4.C18H26N4O4/c1-23-16-18-35-31(19-23)34-17-5-4-11-32(38)36-22-28(37)20-27(21-33(39)40)24-12-14-26(15-13-24)30-10-6-8-25-7-2-3-9-29(25)30;1-18-12-13-25-21(14-18)9-5-3-2-4-6-11-23(27)16-20(17-24(28)29)19-8-7-10-22(15-19)26(30)31;1-15-5-7-27-21(8-15)26-6-3-2-4-22(30)28-14-20(29)11-17(12-23(31)32)16-9-18(24)13-19(25)10-16;19-18(20)21-9-5-4-8-16(24)22-12-15(23)10-14(11-17(25)26)13-6-2-1-3-7-13/h2-3,6-10,12-16,18-19,27H,4-5,11,17,20-22H2,1H3,(H,34,35)(H,36,38)(H,39,40);7-8,10,12-15,20H,2-6,9,11,16-17H2,1H3,(H,28,29);5,7-10,13,17H,2-4,6,11-12,14H2,1H3,(H,26,27)(H,28,30)(H,31,32);1-3,6-7,14H,4-5,8-12H2,(H,22,24)(H,25,26)(H4,19,20,21)
InChIKeyKGNOFOFZWLFDBX-UHFFFAOYSA-N
XLogP16.90
TPSA475.05 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds53
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001806.99
LogP ≤ 516.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid?
The IUPAC name of 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid (CID 159128137) is 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid.
What is the SMILES notation for 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid?
The canonical SMILES for 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid is Cc1ccnc(CCCCCCCC(=O)CC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1.Cc1ccnc(NCCCCC(=O)NCC(=O)CC(CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.NC(N)=NCCCCC(=O)NCC(=O)CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid?
The InChIKey is KGNOFOFZWLFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4.C24H30N2O5.C23H27Cl2N3O4.C18H26N4O4/c1-23-16-18-35-31(19-23)34-17-5-4-11-32(38)36-22-28(37)20-27(21-33(39)40)24-12-14-26(15-13-24)30-10-6-8-25-7-2-3-9-29(25)30;1-18-12-13-25-21(14-18)9-5-3-2-4-6-11-23(27)16-20(17-24(28)29)19-8-7-10-22(15-19)26(30)31;1-15-5-7-27-21(8-15)26-6-3-2-4-22(30)28-14-20(29)11-17(12-23(31)32)16-9-18(24)13-19(25)10-16;19-18(20)21-9-5-4-8-16(24)22-12-15(23)10-14(11-17(25)26)13-6-2-1-3-7-13/h2-3,6-10,12-16,18-19,27H,4-5,11,17,20-22H2,1H3,(H,34,35)(H,36,38)(H,39,40);7-8,10,12-15,20H,2-6,9,11,16-17H2,1H3,(H,28,29);5,7-10,13,17H,2-4,6,11-12,14H2,1H3,(H,26,27)(H,28,30)(H,31,32);1-3,6-7,14H,4-5,8-12H2,(H,22,24)(H,25,26)(H4,19,20,21).
What are the key properties of 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid?
6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid has a molecular weight of 1806.99 g/mol, XLogP of 16.90, 53 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(diaminomethylideneamino)pentanoylamino]-5-oxo-3-phenylhexanoic acid;3-(3,5-dichlorophenyl)-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-5-oxohexanoic acid;6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxohexanoic acid;12-(4-methyl-2-pyridinyl)-3-(3-nitrophenyl)-5-oxododecanoic acid is sourced from PubChem (CID 159128137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).