propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)

C28H29F6N5O6 — CID 87951437

IUPACpropyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;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(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCCC)cc1
InChIInChI=1S/C24H27N5O2.2C2HF3O2/c1-2-10-31-24(30)21-19(11-15-6-8-17(9-7-15)22(25)26)14-29-20(21)13-16-4-3-5-18(12-16)23(27)28;2*3-2(4,5)1(6)7/h3-9,12,14,29H,2,10-11,13H2,1H3,(H3,25,26)(H3,27,28);2*(H,6,7)
InChIKeyITIWBWDDYGCTPQ-UHFFFAOYSA-N
MW645.56 g/mol
LogP4.60
Rot. Bonds9

About propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)

propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87951437) has the molecular formula C28H29F6N5O6 and a molecular weight of 645.56 g/mol. Its IUPAC name is propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepropyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
PubChem CID87951437
Molecular FormulaC28H29F6N5O6
Molecular Weight645.56 g/mol
Exact Mass645.20
IUPAC Namepropyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;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(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCCC)cc1
InChIInChI=1S/C24H27N5O2.2C2HF3O2/c1-2-10-31-24(30)21-19(11-15-6-8-17(9-7-15)22(25)26)14-29-20(21)13-16-4-3-5-18(12-16)23(27)28;2*3-2(4,5)1(6)7/h3-9,12,14,29H,2,10-11,13H2,1H3,(H3,25,26)(H3,27,28);2*(H,6,7)
InChIKeyITIWBWDDYGCTPQ-UHFFFAOYSA-N
XLogP4.60
TPSA216.43 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.56
LogP ≤ 54.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
CID 87951236
1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 10304224
ethyl 2-[(3-carbamimidoylphenyl)methyl]-4-(4-pyridin-3-ylphenyl)-1H-pyrrole-3-carboxylate
CID 87951269
ethyl 4-[(3-carbamimidoylphenyl)methyl]-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10211415
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
4-carbamimidoyl-N-[2-(3-carbamimidoylphenyl)sulfanylethyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 87591344
N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide
CID 118213166
ethyl (3R)-3-[(4-carbamimidoylbenzoyl)amino]-4-(3-carbamimidoylphenoxy)butanoate;bis(2,2,2-trifluoroacetic acid)
CID 160941767
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
butyl 2-[2-(2-butoxy-2-oxoethoxy)-4-[4-(4-carbamimidoylphenyl)-4-oxobutanoyl]phenoxy]acetate;2,2,2-trifluoroacetic acid
CID 157126908
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 87951437) is propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;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(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCCC)cc1.
What is the InChIKey of propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ITIWBWDDYGCTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2.2C2HF3O2/c1-2-10-31-24(30)21-19(11-15-6-8-17(9-7-15)22(25)26)14-29-20(21)13-16-4-3-5-18(12-16)23(27)28;2*3-2(4,5)1(6)7/h3-9,12,14,29H,2,10-11,13H2,1H3,(H3,25,26)(H3,27,28);2*(H,6,7).
What are the key properties of propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?
propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 645.56 g/mol, XLogP of 4.60, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87951437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).