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

C27H31N7O6 — CID 167020132

IUPACethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C27H31N7O6/c1-3-40-26(37)20(32-24(35)21-22(39-2)17-6-4-5-7-18(17)31-21)14-30-27(38)33-19-12-13-34(25(19)36)16-10-8-15(9-11-16)23(28)29/h4-11,19-20,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t19?,20-/m0/s1
InChIKeyZOKKWCHCBIZZPV-ANYOKISRSA-N
MW549.59 g/mol
LogP1.23
Rot. Bonds10

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

ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate (PubChem CID 167020132) 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-methoxy-1H-indole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate
PubChem CID167020132
Molecular FormulaC27H31N7O6
Molecular Weight549.59 g/mol
Exact Mass549.23
IUPAC Nameethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C27H31N7O6/c1-3-40-26(37)20(32-24(35)21-22(39-2)17-6-4-5-7-18(17)31-21)14-30-27(38)33-19-12-13-34(25(19)36)16-10-8-15(9-11-16)23(28)29/h4-11,19-20,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t19?,20-/m0/s1
InChIKeyZOKKWCHCBIZZPV-ANYOKISRSA-N
XLogP1.23
TPSA191.73 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-1H-indole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate (CID 167020132) is ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-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-methoxy-1H-indole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate?
The InChIKey is ZOKKWCHCBIZZPV-ANYOKISRSA-N. The full InChI is InChI=1S/C27H31N7O6/c1-3-40-26(37)20(32-24(35)21-22(39-2)17-6-4-5-7-18(17)31-21)14-30-27(38)33-19-12-13-34(25(19)36)16-10-8-15(9-11-16)23(28)29/h4-11,19-20,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t19?,20-/m0/s1.
What are the key properties of ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate?
ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate has a molecular weight of 549.59 g/mol, XLogP of 1.23, 10 rotatable bonds, 6 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-methoxy-1H-indole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 167020132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).