(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate

C25H27N5O4 — CID 87951236

IUPAC(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCC(=O)OCC)cc1
InChIInChI=1S/C25H27N5O4/c1-2-33-21(31)14-34-25(32)22-19(10-15-6-8-17(9-7-15)23(26)27)13-30-20(22)12-16-4-3-5-18(11-16)24(28)29/h3-9,11,13,30H,2,10,12,14H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyPVHGGYMWEZWDCR-UHFFFAOYSA-N
MW461.52 g/mol
LogP2.48
Rot. Bonds10

About (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate

(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate (PubChem CID 87951236) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
PubChem CID87951236
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate
SMILES[H]/N=C(\N)c1ccc(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCC(=O)OCC)cc1
InChIInChI=1S/C25H27N5O4/c1-2-33-21(31)14-34-25(32)22-19(10-15-6-8-17(9-7-15)23(26)27)13-30-20(22)12-16-4-3-5-18(11-16)24(28)29/h3-9,11,13,30H,2,10,12,14H2,1H3,(H3,26,27)(H3,28,29)
InChIKeyPVHGGYMWEZWDCR-UHFFFAOYSA-N
XLogP2.48
TPSA168.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.48
H-Bond Donors ≤ 55
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

propyl 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 87951437
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
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 4-benzyl-1-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10162539
N-[(4-carbamimidoylphenyl)methyl]-3-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]benzamide
CID 118213166
4-[(2-methylphenyl)methyl]benzenecarboximidamide
CID 54485744
1-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
CID 10304224
ethyl 1-[(7-carbamimidoylnaphthalen-2-yl)methyl]-4-[(4-carbamimidoylphenyl)methyl]pyrrole-3-carboxylate
CID 10168786
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
(2-ethoxy-2-oxoethyl) 4-butylbenzoate
CID 174942004
ethyl 5-benzyl-3-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 67671573

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate (CID 87951236) is (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate is [H]/N=C(\N)c1ccc(Cc2c[nH]c(Cc3cccc(/C(N)=N/[H])c3)c2C(=O)OCC(=O)OCC)cc1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PVHGGYMWEZWDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-2-33-21(31)14-34-25(32)22-19(10-15-6-8-17(9-7-15)23(26)27)13-30-20(22)12-16-4-3-5-18(11-16)24(28)29/h3-9,11,13,30H,2,10,12,14H2,1H3,(H3,26,27)(H3,28,29).
What are the key properties of (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate?
(2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 2.48, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 2-[(3-carbamimidoylphenyl)methyl]-4-[(4-carbamimidoylphenyl)methyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 87951236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).