3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

C29H32F6N6O10 — CID 87713830

IUPAC3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(N=C(N)N)cc2OC2CCCC2)c1
InChIInChI=1S/C25H30N6O6.2C2HF3O2/c26-22(27)15-6-5-14(11-19(32)24(34)35)20(12-15)36-10-9-30-23(33)18-8-7-16(31-25(28)29)13-21(18)37-17-3-1-2-4-17;2*3-2(4,5)1(6)7/h5-8,12-13,17H,1-4,9-11H2,(H3,26,27)(H,30,33)(H,34,35)(H4,28,29,31);2*(H,6,7)
InChIKeyJCUHYJOMVIJYAO-UHFFFAOYSA-N
MW738.59 g/mol
LogP2.47
Rot. Bonds12

About 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87713830) has the molecular formula C29H32F6N6O10 and a molecular weight of 738.59 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87713830
Molecular FormulaC29H32F6N6O10
Molecular Weight738.59 g/mol
Exact Mass738.21
IUPAC Name3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(N=C(N)N)cc2OC2CCCC2)c1
InChIInChI=1S/C25H30N6O6.2C2HF3O2/c26-22(27)15-6-5-14(11-19(32)24(34)35)20(12-15)36-10-9-30-23(33)18-8-7-16(31-25(28)29)13-21(18)37-17-3-1-2-4-17;2*3-2(4,5)1(6)7/h5-8,12-13,17H,1-4,9-11H2,(H3,26,27)(H,30,33)(H,34,35)(H4,28,29,31);2*(H,6,7)
InChIKeyJCUHYJOMVIJYAO-UHFFFAOYSA-N
XLogP2.47
TPSA290.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.59
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(diaminomethylideneamino)methyl]benzoyl]amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87714240
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
4-[[(2R)-1-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-3-carboxypropan-2-yl]carbamoyl]benzoic acid
CID 54121784
5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[5-(diaminomethylideneamino)thiophene-2-carbonyl]amino]pentanoic acid
CID 21300509
5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylidenecarbamoyl)benzoyl]amino]pentanoic acid
CID 21300505
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
3-cyclopentyloxy-4-ethylbenzoic acid
CID 54073222
N-[2-[5-carbamimidoyl-2-[(E)-3-oxobut-1-enyl]phenoxy]ethyl]-4-(1-ethanimidoylpiperidin-4-yl)oxybenzamide
CID 22083118
2-[2-cyclodecyloxy-5-(diaminomethylideneamino)phenyl]guanidine
CID 175354937
2-[6-carbamimidoyl-2-[4-(diaminomethylideneamino)benzoyl]oxynaphthalen-1-yl]acetic acid
CID 22443708
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87713830) is 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(N=C(N)N)cc2OC2CCCC2)c1.
What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JCUHYJOMVIJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6.2C2HF3O2/c26-22(27)15-6-5-14(11-19(32)24(34)35)20(12-15)36-10-9-30-23(33)18-8-7-16(31-25(28)29)13-21(18)37-17-3-1-2-4-17;2*3-2(4,5)1(6)7/h5-8,12-13,17H,1-4,9-11H2,(H3,26,27)(H,30,33)(H,34,35)(H4,28,29,31);2*(H,6,7).
What are the key properties of 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 738.59 g/mol, XLogP of 2.47, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87713830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).