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

C27H31N7O6 — CID 167020133

IUPACethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C27H31N7O6/c1-2-40-26(38)21(32-24(36)22-18(14-35)17-5-3-4-6-19(17)31-22)13-30-27(39)33-20-11-12-34(25(20)37)16-9-7-15(8-10-16)23(28)29/h3-10,20-21,31,35H,2,11-14H2,1H3,(H3,28,29)(H,32,36)(H2,30,33,39)/t20?,21-/m0/s1
InChIKeyKRIMUWLBYTVNJC-LBAQZLPGSA-N
MW549.59 g/mol
LogP0.71
Rot. Bonds10

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

ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (PubChem CID 167020133) has the molecular formula C27H31N7O6 and a molecular weight of 549.59 g/mol. Its IUPAC name is ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
PubChem CID167020133
Molecular FormulaC27H31N7O6
Molecular Weight549.59 g/mol
Exact Mass549.23
IUPAC Nameethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C27H31N7O6/c1-2-40-26(38)21(32-24(36)22-18(14-35)17-5-3-4-6-19(17)31-22)13-30-27(39)33-20-11-12-34(25(20)37)16-9-7-15(8-10-16)23(28)29/h3-10,20-21,31,35H,2,11-14H2,1H3,(H3,28,29)(H,32,36)(H2,30,33,39)/t20?,21-/m0/s1
InChIKeyKRIMUWLBYTVNJC-LBAQZLPGSA-N
XLogP0.71
TPSA202.73 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 50.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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 (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate (CID 167020133) is ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3CO)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
The InChIKey is KRIMUWLBYTVNJC-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H31N7O6/c1-2-40-26(38)21(32-24(36)22-18(14-35)17-5-3-4-6-19(17)31-22)13-30-27(39)33-20-11-12-34(25(20)37)16-9-7-15(8-10-16)23(28)29/h3-10,20-21,31,35H,2,11-14H2,1H3,(H3,28,29)(H,32,36)(H2,30,33,39)/t20?,21-/m0/s1.
What are the key properties of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate?
ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate has a molecular weight of 549.59 g/mol, XLogP of 0.71, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 167020133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).