5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

C30H32F6N6O9S3 — CID 10056294

IUPAC5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3C(=O)NCCCCC(=O)O)c2)c(SC)s1
InChIInChI=1S/C26H30N6O5S3.2C2HF3O2/c1-14-10-16(32-26(29)30)12-18(24(35)31-9-4-3-8-21(33)34)22(14)15-6-5-7-17(11-15)40(36,37)20-13-19(23(27)28)39-25(20)38-2;2*3-2(4,5)1(6)7/h5-7,10-13H,3-4,8-9H2,1-2H3,(H3,27,28)(H,31,35)(H,33,34)(H4,29,30,32);2*(H,6,7)
InChIKeyUCLYQXDRJPJQHQ-UHFFFAOYSA-N
MW830.81 g/mol
LogP4.72
Rot. Bonds12

About 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10056294) has the molecular formula C30H32F6N6O9S3 and a molecular weight of 830.81 g/mol. Its IUPAC name is 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID10056294
Molecular FormulaC30H32F6N6O9S3
Molecular Weight830.81 g/mol
Exact Mass830.13
IUPAC Name5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3C(=O)NCCCCC(=O)O)c2)c(SC)s1
InChIInChI=1S/C26H30N6O5S3.2C2HF3O2/c1-14-10-16(32-26(29)30)12-18(24(35)31-9-4-3-8-21(33)34)22(14)15-6-5-7-17(11-15)40(36,37)20-13-19(23(27)28)39-25(20)38-2;2*3-2(4,5)1(6)7/h5-7,10-13H,3-4,8-9H2,1-2H3,(H3,27,28)(H,31,35)(H,33,34)(H4,29,30,32);2*(H,6,7)
InChIKeyUCLYQXDRJPJQHQ-UHFFFAOYSA-N
XLogP4.72
TPSA289.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.81
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 10056294) is 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc(S(=O)(=O)c2cccc(-c3c(C)cc(N=C(N)N)cc3C(=O)NCCCCC(=O)O)c2)c(SC)s1.
What is the InChIKey of 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UCLYQXDRJPJQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O5S3.2C2HF3O2/c1-14-10-16(32-26(29)30)12-18(24(35)31-9-4-3-8-21(33)34)22(14)15-6-5-7-17(11-15)40(36,37)20-13-19(23(27)28)39-25(20)38-2;2*3-2(4,5)1(6)7/h5-7,10-13H,3-4,8-9H2,1-2H3,(H3,27,28)(H,31,35)(H,33,34)(H4,29,30,32);2*(H,6,7).
What are the key properties of 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 830.81 g/mol, XLogP of 4.72, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-5-(diaminomethylideneamino)-3-methylbenzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10056294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).