ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate

C28H33N7O5 — CID 163631873

IUPACethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C28H33N7O5/c1-3-18-19-7-5-6-8-20(19)32-23(18)25(36)33-22(27(38)40-4-2)15-31-28(39)34-21-13-14-35(26(21)37)17-11-9-16(10-12-17)24(29)30/h5-12,21-22,32H,3-4,13-15H2,1-2H3,(H3,29,30)(H,33,36)(H2,31,34,39)
InChIKeyCVGIVOMHTLSRFQ-UHFFFAOYSA-N
MW547.62 g/mol
LogP1.78
Rot. Bonds10

About ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate

ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 163631873) has the molecular formula C28H33N7O5 and a molecular weight of 547.62 g/mol. Its IUPAC name is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate
PubChem CID163631873
Molecular FormulaC28H33N7O5
Molecular Weight547.62 g/mol
Exact Mass547.25
IUPAC Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C28H33N7O5/c1-3-18-19-7-5-6-8-20(19)32-23(18)25(36)33-22(27(38)40-4-2)15-31-28(39)34-21-13-14-35(26(21)37)17-11-9-16(10-12-17)24(29)30/h5-12,21-22,32H,3-4,13-15H2,1-2H3,(H3,29,30)(H,33,36)(H2,31,34,39)
InChIKeyCVGIVOMHTLSRFQ-UHFFFAOYSA-N
XLogP1.78
TPSA182.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.62
LogP ≤ 51.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', '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 ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate (CID 163631873) is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3CC)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate?
The InChIKey is CVGIVOMHTLSRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O5/c1-3-18-19-7-5-6-8-20(19)32-23(18)25(36)33-22(27(38)40-4-2)15-31-28(39)34-21-13-14-35(26(21)37)17-11-9-16(10-12-17)24(29)30/h5-12,21-22,32H,3-4,13-15H2,1-2H3,(H3,29,30)(H,33,36)(H2,31,34,39).
What are the key properties of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate?
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 547.62 g/mol, XLogP of 1.78, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 163631873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).