(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

C48H57F3N10O21S2 — CID 155093542

IUPAC(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCOCCOCCOCCN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)[C@@H](CC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H56N10O19S2.C2HF3O2/c47-45(48)53-33-9-5-31(6-10-33)43(65)74-35-13-1-29(2-14-35)27-51-76(67,68)55(37(41(61)62)25-39(57)58)17-19-71-21-23-73-24-22-72-20-18-56(38(42(63)64)26-40(59)60)77(69,70)52-28-30-3-15-36(16-4-30)75-44(66)32-7-11-34(12-8-32)54-46(49)50;3-2(4,5)1(6)7/h1-16,37-38,51-52H,17-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,53)(H4,49,50,54);(H,6,7)/t37-,38-;/m0./s1
InChIKeyIXXPYTBIEOHENC-VRJWYGQHSA-N
MW1231.16 g/mol
LogP0.45
Rot. Bonds34

About (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (PubChem CID 155093542) has the molecular formula C48H57F3N10O21S2 and a molecular weight of 1231.16 g/mol. Its IUPAC name is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
PubChem CID155093542
Molecular FormulaC48H57F3N10O21S2
Molecular Weight1231.16 g/mol
Exact Mass1230.31
IUPAC Name(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCOCCOCCOCCN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)[C@@H](CC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C46H56N10O19S2.C2HF3O2/c47-45(48)53-33-9-5-31(6-10-33)43(65)74-35-13-1-29(2-14-35)27-51-76(67,68)55(37(41(61)62)25-39(57)58)17-19-71-21-23-73-24-22-72-20-18-56(38(42(63)64)26-40(59)60)77(69,70)52-28-30-3-15-36(16-4-30)75-44(66)32-7-11-34(12-8-32)54-46(49)50;3-2(4,5)1(6)7/h1-16,37-38,51-52H,17-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,53)(H4,49,50,54);(H,6,7)/t37-,38-;/m0./s1
InChIKeyIXXPYTBIEOHENC-VRJWYGQHSA-N
XLogP0.45
TPSA494.41 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001231.16
LogP ≤ 50.45
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

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': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;hydrochloride
CID 155093444
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[4-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-(1,2-dicarboxyethyl)amino]butyl]amino]butanedioic acid;hydrochloride
CID 155093552
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
CID 142578987
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
4-[(3S)-3-carboxy-3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]propyl]benzoic acid
CID 155259366
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 155093693
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenoxy]carbonyl-methylamino]butanedioic acid
CID 155107273
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-3-fluorophenyl]methylsulfamoylamino]butanedioic acid;2,2,2-trifluoroacetic acid
CID 155093747
2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-[2-[2-[[3-[4-(diaminomethylideneamino)benzoyl]oxybenzoyl]-(1,2-dicarboxyethyl)amino]ethoxy]ethyl]amino]butanedioic acid
CID 155093385
(2S)-2-[[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[(1S)-1,2-dicarboxyethyl]amino]acetyl]amino]butanedioic acid
CID 142579022
3-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonylamino]butanoic acid
CID 155107274
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methoxycarbonyl-[[3-(2-methylpropanoyl)phenyl]methyl]amino]butanedioic acid
CID 155259544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid (CID 155093542) is (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)N(CCOCCOCCOCCN([C@@H](CC(=O)O)C(=O)O)S(=O)(=O)NCc3ccc(OC(=O)c4ccc(N=C(N)N)cc4)cc3)[C@@H](CC(=O)O)C(=O)O)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?
The InChIKey is IXXPYTBIEOHENC-VRJWYGQHSA-N. The full InChI is InChI=1S/C46H56N10O19S2.C2HF3O2/c47-45(48)53-33-9-5-31(6-10-33)43(65)74-35-13-1-29(2-14-35)27-51-76(67,68)55(37(41(61)62)25-39(57)58)17-19-71-21-23-73-24-22-72-20-18-56(38(42(63)64)26-40(59)60)77(69,70)52-28-30-3-15-36(16-4-30)75-44(66)32-7-11-34(12-8-32)54-46(49)50;3-2(4,5)1(6)7/h1-16,37-38,51-52H,17-28H2,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H4,47,48,53)(H4,49,50,54);(H,6,7)/t37-,38-;/m0./s1.
What are the key properties of (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1231.16 g/mol, XLogP of 0.45, 34 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[2-[2-[2-[2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-[(1S)-1,2-dicarboxyethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]amino]butanedioic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155093542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).