3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)

C206H234F2N26O40S2 — CID 163805261

About 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)

3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) (PubChem CID 163805261) has the molecular formula C206H234F2N26O40S2 and a molecular weight of 3816.41 g/mol. Its IUPAC name is 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid).

Molecular Properties

• Compound Name: 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)
• PubChem CID: 163805261
• Molecular Formula: C206H234F2N26O40S2
• Molecular Weight: 3816.41 g/mol
• Exact Mass: 3813.65
• IUPAC Name: 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)
• SMILES: CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.CCc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C35H36F2N2O8S.C35H38N2O8S.2C30H34N2O6.C26H32N6O4.2C25H30N6O4/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;2*1-5-38-17-20-15-25(36-3)27(26(16-20)37-4)21-12-10-19(11-13-21)14-24(30(34)35)32-29(33)28-18(2)22-8-6-7-9-23(22)31-28;1-2-18-19-7-3-4-8-20(19)31-23(18)24(34)32-21(25(35)36)15-16-10-12-17(13-11-16)30-22(33)9-5-6-14-29-26(27)28;2*1-15-18-6-2-3-7-19(18)30-22(15)23(33)31-20(24(34)35)14-16-9-11-17(12-10-16)29-21(32)8-4-5-13-28-25(26)27/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);2*6-13,15,18,24,26H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35);3-4,7-8,10-13,21,31H,2,5-6,9,14-15H2,1H3,(H,30,33)(H,32,34)(H,35,36)(H4,27,28,29);2*2-3,6-7,9-12,20,30H,4-5,8,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28)
• InChIKey: NIMHWHRBJGEPIM-UHFFFAOYSA-N
• XLogP: 29.00
• TPSA: 1018.93 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 40
• Rotatable Bonds: 82
• Heavy Atoms: 276
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3816.41
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The IUPAC name of 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) (CID 163805261) is 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid).

What is the SMILES notation for 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The canonical SMILES for 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) is CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)C3=Nc4ccccc4C3C)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3cc4ccccc4n3S(O)(O)c3c(F)cccc3F)C(=O)O)cc2)C(OC)C1.CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3cc4ccccc4n3S(O)(O)c3ccccc3)C(=O)O)cc2)C(OC)C1.CCc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.Cc1c(C(=O)NC(Cc2ccc(NC(=O)CCCCN=C(N)N)cc2)C(=O)O)[nH]c2ccccc12.

What is the InChIKey of 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

The InChIKey is NIMHWHRBJGEPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N2O8S.C35H38N2O8S.2C30H34N2O6.C26H32N6O4.2C25H30N6O4/c1-4-47-20-22-17-30(45-2)32(31(18-22)46-3)23-14-12-21(13-15-23)16-27(35(41)42)38-34(40)29-19-24-8-5-6-11-28(24)39(29)48(43,44)33-25(36)9-7-10-26(33)37;1-4-45-22-24-19-31(43-2)33(32(20-24)44-3)25-16-14-23(15-17-25)18-28(35(39)40)36-34(38)30-21-26-10-8-9-13-29(26)37(30)46(41,42)27-11-6-5-7-12-27;2*1-5-38-17-20-15-25(36-3)27(26(16-20)37-4)21-12-10-19(11-13-21)14-24(30(34)35)32-29(33)28-18(2)22-8-6-7-9-23(22)31-28;1-2-18-19-7-3-4-8-20(19)31-23(18)24(34)32-21(25(35)36)15-16-10-12-17(13-11-16)30-22(33)9-5-6-14-29-26(27)28;2*1-15-18-6-2-3-7-19(18)30-22(15)23(33)31-20(24(34)35)14-16-9-11-17(12-10-16)29-21(32)8-4-5-13-28-25(26)27/h5-15,17,19,27,31,43-44H,4,16,18,20H2,1-3H3,(H,38,40)(H,41,42);5-17,19,21,28,32,41-42H,4,18,20,22H2,1-3H3,(H,36,38)(H,39,40);2*6-13,15,18,24,26H,5,14,16-17H2,1-4H3,(H,32,33)(H,34,35);3-4,7-8,10-13,21,31H,2,5-6,9,14-15H2,1H3,(H,30,33)(H,32,34)(H,35,36)(H4,27,28,29);2*2-3,6-7,9-12,20,30H,4-5,8,13-14H2,1H3,(H,29,32)(H,31,33)(H,34,35)(H4,26,27,28).

What are the key properties of 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid)?

3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) has a molecular weight of 3816.41 g/mol, XLogP of 29.00, 82 rotatable bonds, 30 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoic acid;bis(3-[4-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoic acid);2-[[1-[(2,6-difluorophenyl)-dihydroxy-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;2-[[1-[dihydroxy(phenyl)-λ4-sulfanyl]indole-2-carbonyl]amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;bis(3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoic acid) is sourced from PubChem (CID 163805261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).