1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

C182H266N46O18S8 — CID 160922621

IUPAC1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c(OCCN)cc2OCCN)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1.CC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)c4ccc(N)cc4OCCCCCN)c3SCCN)c2)c(SCCN)c(NC(=O)c2ccc(N)cc2OCCCCCN)c1
InChIInChI=1S/C56H76N10O6S2.C46H70N16O4S2.C44H66N12O4S2.C36H54N8O4S2/c1-55(2,3)37-29-43(49(73-26-22-59)45(31-37)65-53(69)41-18-16-39(61)33-47(41)71-24-11-7-9-20-57)63-51(67)35-14-13-15-36(28-35)52(68)64-44-30-38(56(4,5)6)32-46(50(44)74-27-23-60)66-54(70)42-19-17-40(62)34-48(42)72-25-12-8-10-21-58;1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50;1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50;1-35(2,3)21-15-25(41)31(49-13-9-39)27(17-21)43-33(45)23-19-24(30(48-12-8-38)20-29(23)47-11-7-37)34(46)44-28-18-22(36(4,5)6)16-26(42)32(28)50-14-10-40/h13-19,28-34H,7-12,20-27,57-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70);11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58);11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52);15-20H,7-14,37-42H2,1-6H3,(H,43,45)(H,44,46)
InChIKeySSFOOFMBGNOQSM-UHFFFAOYSA-N
MW3642.97 g/mol
LogP24.23
Rot. Bonds88

About 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (PubChem CID 160922621) has the molecular formula C182H266N46O18S8 and a molecular weight of 3642.97 g/mol. Its IUPAC name is 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
PubChem CID160922621
Molecular FormulaC182H266N46O18S8
Molecular Weight3642.97 g/mol
Exact Mass3639.91
IUPAC Name1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
SMILESCC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c(OCCN)cc2OCCN)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1.CC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)c4ccc(N)cc4OCCCCCN)c3SCCN)c2)c(SCCN)c(NC(=O)c2ccc(N)cc2OCCCCCN)c1
InChIInChI=1S/C56H76N10O6S2.C46H70N16O4S2.C44H66N12O4S2.C36H54N8O4S2/c1-55(2,3)37-29-43(49(73-26-22-59)45(31-37)65-53(69)41-18-16-39(61)33-47(41)71-24-11-7-9-20-57)63-51(67)35-14-13-15-36(28-35)52(68)64-44-30-38(56(4,5)6)32-46(50(44)74-27-23-60)66-54(70)42-19-17-40(62)34-48(42)72-25-12-8-10-21-58;1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50;1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50;1-35(2,3)21-15-25(41)31(49-13-9-39)27(17-21)43-33(45)23-19-24(30(48-12-8-38)20-29(23)47-11-7-37)34(46)44-28-18-22(36(4,5)6)16-26(42)32(28)50-14-10-40/h13-19,28-34H,7-12,20-27,57-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70);11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58);11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52);15-20H,7-14,37-42H2,1-6H3,(H,43,45)(H,44,46)
InChIKeySSFOOFMBGNOQSM-UHFFFAOYSA-N
XLogP24.23
TPSA1195.00 Ų
H-Bond Donors40
H-Bond Acceptors46
Rotatable Bonds88
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003642.97
LogP ≤ 524.23
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

4,6-bis(2-aminoethoxy)-1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-(diaminomethylideneamino)phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide
CID 158819107
1-N,3-N-bis[3-(4-aminobutanoylamino)-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide
CID 11216505
1-N-[3-amino-2-[2-(1-aminoethenylamino)ethylsulfanyl]phenyl]-3-N-[3-amino-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[2-(diaminomethylideneamino)ethoxy]benzene-1,3-dicarboxamide;1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;3-N-[3-amino-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)-1-N-[2-(2-aminoethylsulfanyl)-3-methylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[3-acetamido-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-5-(2-aminoethoxy)benzene-1,3-dicarboxamide;4,6-bis(2-aminoethoxy)-3-N-[3-[3-(1-aminoethylideneamino)propylcarbamoylamino]-2-(2-aminoethylsulfanyl)phenyl]-1-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;methane
CID 161330048
6-N-[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4-N-[2-(2-aminoethylsulfanyl)-3-(5-aminopentanoylamino)-5-tert-butylphenyl]pyrimidine-4,6-dicarboxamide
CID 11845496
1-N,3-N-bis[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)phenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide
CID 11600472
tert-butyl N-[2-[2-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[3-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethylsulfanyl]-5-(trifluoromethyl)phenyl]carbamoyl]benzoyl]amino]-4-(trifluoromethyl)phenyl]sulfanylethylamino]-2-oxoethyl]carbamate
CID 89083198
6-N-[2-[2-(aminomethylamino)ethylsulfanyl]-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]-4-N-[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 130309944
N-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-3-[2-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]acetyl]benzamide
CID 121371677
1-N-[3-[[(2R)-2-amino-5-(1-aminoethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-3-N-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-[2-(diaminomethylideneamino)ethylsulfanyl]phenyl]-4,6-bis[4-(diaminomethylideneamino)butoxy]benzene-1,3-dicarboxamide
CID 159147968
4-[2-[2-(2-aminoethylsulfanyl)-3-(8-amino-8-imino-2-oxooctyl)-5-(trifluoromethyl)phenyl]acetyl]-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzamide
CID 58359439
5-(1-aminoethylideneamino)-N-[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]carbamoylamino]-5-(trifluoromethyl)phenyl]pentanamide;5-(1-aminoethylideneamino)-N-[3-[[4-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]carbamoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pentanamide;1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]-4,6-dimethoxybenzene-1,3-dicarboxamide;4,6-bis(2-aminoethoxy)-1-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-(2-aminoethylsulfanyl)-5-(trifluoromethyl)phenyl]-3-N-[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 161382936
4-N,6-N-bis[2-(2-aminoethylsulfanyl)-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]pyrimidine-4,6-dicarboxamide
CID 44632622

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide (CID 160922621) is 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is CC(C)(C)c1cc(N)c(SCCN)c(NC(=O)c2cc(C(=O)Nc3cc(C(C)(C)C)cc(N)c3SCCN)c(OCCN)cc2OCCN)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN)c2)c1.CC(C)(C)c1cc(NC(=O)CCCCN=C(N)N)c(SCCN=C(N)N)c(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)CCCCN=C(N)N)c3SCCN=C(N)N)c2)c1.CC(C)(C)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(C)(C)C)cc(NC(=O)c4ccc(N)cc4OCCCCCN)c3SCCN)c2)c(SCCN)c(NC(=O)c2ccc(N)cc2OCCCCCN)c1.
What is the InChIKey of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
The InChIKey is SSFOOFMBGNOQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N10O6S2.C46H70N16O4S2.C44H66N12O4S2.C36H54N8O4S2/c1-55(2,3)37-29-43(49(73-26-22-59)45(31-37)65-53(69)41-18-16-39(61)33-47(41)71-24-11-7-9-20-57)63-51(67)35-14-13-15-36(28-35)52(68)64-44-30-38(56(4,5)6)32-46(50(44)74-27-23-60)66-54(70)42-19-17-40(62)34-48(42)72-25-12-8-10-21-58;1-45(2,3)29-23-31(59-35(63)14-7-9-16-55-41(47)48)37(67-20-18-57-43(51)52)33(25-29)61-39(65)27-12-11-13-28(22-27)40(66)62-34-26-30(46(4,5)6)24-32(38(34)68-21-19-58-44(53)54)60-36(64)15-8-10-17-56-42(49)50;1-43(2,3)29-23-31(53-35(57)14-7-9-18-51-41(47)48)37(61-20-16-45)33(25-29)55-39(59)27-12-11-13-28(22-27)40(60)56-34-26-30(44(4,5)6)24-32(38(34)62-21-17-46)54-36(58)15-8-10-19-52-42(49)50;1-35(2,3)21-15-25(41)31(49-13-9-39)27(17-21)43-33(45)23-19-24(30(48-12-8-38)20-29(23)47-11-7-37)34(46)44-28-18-22(36(4,5)6)16-26(42)32(28)50-14-10-40/h13-19,28-34H,7-12,20-27,57-62H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)(H,66,70);11-13,22-26H,7-10,14-21H2,1-6H3,(H,59,63)(H,60,64)(H,61,65)(H,62,66)(H4,47,48,55)(H4,49,50,56)(H4,51,52,57)(H4,53,54,58);11-13,22-26H,7-10,14-21,45-46H2,1-6H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H4,47,48,51)(H4,49,50,52);15-20H,7-14,37-42H2,1-6H3,(H,43,45)(H,44,46).
What are the key properties of 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide?
1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide has a molecular weight of 3642.97 g/mol, XLogP of 24.23, 88 rotatable bonds, 40 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[3-amino-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]-4,6-bis(2-aminoethoxy)benzene-1,3-dicarboxamide;1-N,3-N-bis[3-[[4-amino-2-(5-aminopentoxy)benzoyl]amino]-2-(2-aminoethylsulfanyl)-5-tert-butylphenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[2-(2-aminoethylsulfanyl)-5-tert-butyl-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide;1-N,3-N-bis[5-tert-butyl-2-[2-(diaminomethylideneamino)ethylsulfanyl]-3-[5-(diaminomethylideneamino)pentanoylamino]phenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 160922621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).