N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane

C99H122F18N26O9S3 — CID 158700318

IUPACN-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane
SMILESC.C/C(N)=N\c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2CCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C35H45F6N9O3S.C32H38F6N8O3S.C31H35F6N9O3S.CH4/c1-2-12-46-25-16-22(34(36,37)38)17-26(20-25)53-29-9-8-24(15-21(29)6-5-10-42)48-33(52)50-28-19-23(35(39,40)41)18-27(31(28)54-14-11-43)49-30(51)7-3-4-13-47-32(44)45;1-2-11-42-22-14-19(31(33,34)35)15-24(18-22)49-23-8-6-21(7-9-23)44-30(48)46-26-17-20(32(36,37)38)16-25(28(26)50-13-10-39)45-27(47)5-3-4-12-43-29(40)41;1-17(39)43-21-12-18(30(32,33)34)13-23(16-21)49-22-7-5-20(6-8-22)44-29(48)46-25-15-19(31(35,36)37)14-24(27(25)50-11-9-38)45-26(47)4-2-3-10-42-28(40)41;/h8-9,15-20,46H,2-7,10-14,42-43H2,1H3,(H,49,51)(H4,44,45,47)(H2,48,50,52);6-9,14-18,42H,2-5,10-13,39H2,1H3,(H,45,47)(H4,40,41,43)(H2,44,46,48);5-8,12-16H,2-4,9-11,38H2,1H3,(H2,39,43)(H,45,47)(H4,40,41,42)(H2,44,46,48);1H4
InChIKeyIHLPIOYCLVNBFZ-UHFFFAOYSA-N
MW2258.40 g/mol
LogP21.96
Rot. Bonds49

About N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane

N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane (PubChem CID 158700318) has the molecular formula C99H122F18N26O9S3 and a molecular weight of 2258.40 g/mol. Its IUPAC name is N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane.

Molecular Properties

Compound NameN-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane
PubChem CID158700318
Molecular FormulaC99H122F18N26O9S3
Molecular Weight2258.40 g/mol
Exact Mass2256.88
IUPAC NameN-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane
SMILESC.C/C(N)=N\c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2CCCN)cc(C(F)(F)F)c1
InChIInChI=1S/C35H45F6N9O3S.C32H38F6N8O3S.C31H35F6N9O3S.CH4/c1-2-12-46-25-16-22(34(36,37)38)17-26(20-25)53-29-9-8-24(15-21(29)6-5-10-42)48-33(52)50-28-19-23(35(39,40)41)18-27(31(28)54-14-11-43)49-30(51)7-3-4-13-47-32(44)45;1-2-11-42-22-14-19(31(33,34)35)15-24(18-22)49-23-8-6-21(7-9-23)44-30(48)46-26-17-20(32(36,37)38)16-25(28(26)50-13-10-39)45-27(47)5-3-4-12-43-29(40)41;1-17(39)43-21-12-18(30(32,33)34)13-23(16-21)49-22-7-5-20(6-8-22)44-29(48)46-25-15-19(31(35,36)37)14-24(27(25)50-11-9-38)45-26(47)4-2-3-10-42-28(40)41;/h8-9,15-20,46H,2-7,10-14,42-43H2,1H3,(H,49,51)(H4,44,45,47)(H2,48,50,52);6-9,14-18,42H,2-5,10-13,39H2,1H3,(H,45,47)(H4,40,41,43)(H2,44,46,48);5-8,12-16H,2-4,9-11,38H2,1H3,(H2,39,43)(H,45,47)(H4,40,41,42)(H2,44,46,48);1H4
InChIKeyIHLPIOYCLVNBFZ-UHFFFAOYSA-N
XLogP21.96
TPSA598.10 Ų
H-Bond Donors22
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002258.40
LogP ≤ 521.96
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1022

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'}

Analyze N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane?
The IUPAC name of N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane (CID 158700318) is N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane.
What is the SMILES notation for N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane?
The canonical SMILES for N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane is C.C/C(N)=N\c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2)cc(C(F)(F)F)c1.CCCNc1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3SCCN)cc2CCCN)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane?
The InChIKey is IHLPIOYCLVNBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F6N9O3S.C32H38F6N8O3S.C31H35F6N9O3S.CH4/c1-2-12-46-25-16-22(34(36,37)38)17-26(20-25)53-29-9-8-24(15-21(29)6-5-10-42)48-33(52)50-28-19-23(35(39,40)41)18-27(31(28)54-14-11-43)49-30(51)7-3-4-13-47-32(44)45;1-2-11-42-22-14-19(31(33,34)35)15-24(18-22)49-23-8-6-21(7-9-23)44-30(48)46-26-17-20(32(36,37)38)16-25(28(26)50-13-10-39)45-27(47)5-3-4-12-43-29(40)41;1-17(39)43-21-12-18(30(32,33)34)13-23(16-21)49-22-7-5-20(6-8-22)44-29(48)46-25-15-19(31(35,36)37)14-24(27(25)50-11-9-38)45-26(47)4-2-3-10-42-28(40)41;/h8-9,15-20,46H,2-7,10-14,42-43H2,1H3,(H,49,51)(H4,44,45,47)(H2,48,50,52);6-9,14-18,42H,2-5,10-13,39H2,1H3,(H,45,47)(H4,40,41,43)(H2,44,46,48);5-8,12-16H,2-4,9-11,38H2,1H3,(H2,39,43)(H,45,47)(H4,40,41,42)(H2,44,46,48);1H4.
What are the key properties of N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane?
N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane has a molecular weight of 2258.40 g/mol, XLogP of 21.96, 49 rotatable bonds, 22 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(1-aminoethylideneamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[3-(3-aminopropyl)-4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;N-[2-(2-aminoethylsulfanyl)-3-[[4-[3-(propylamino)-5-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]-5-(diaminomethylideneamino)pentanamide;methane is sourced from PubChem (CID 158700318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).