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

C26H30N8O5 — CID 146365806

IUPACethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C26H30N8O5/c1-2-39-25(37)19(32-23(35)21-20(27)16-5-3-4-6-17(16)31-21)13-30-26(38)33-18-11-12-34(24(18)36)15-9-7-14(8-10-15)22(28)29/h3-10,18-20H,2,11-13,27H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t18?,19-,20?/m0/s1
InChIKeyMGAKAOVAQOZVOF-GPJFCIFZSA-N
MW534.58 g/mol
LogP0.21
Rot. Bonds9

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

ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (PubChem CID 146365806) has the molecular formula C26H30N8O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
PubChem CID146365806
Molecular FormulaC26H30N8O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Nameethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C26H30N8O5/c1-2-39-25(37)19(32-23(35)21-20(27)16-5-3-4-6-17(16)31-21)13-30-26(38)33-18-11-12-34(24(18)36)15-9-7-14(8-10-15)22(28)29/h3-10,18-20H,2,11-13,27H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t18?,19-,20?/m0/s1
InChIKeyMGAKAOVAQOZVOF-GPJFCIFZSA-N
XLogP0.21
TPSA205.09 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-hydroxy-3H-indole-2-carbonyl)amino]propanoate
CID 146365811
ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoate
CID 167020133
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-ethyl-1H-indole-2-carbonyl)amino]propanoate
CID 163631873
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19609133
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
methyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 54526275
propan-2-yl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 19358189
ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxo-2-[(3-sulfonylindole-2-carbonyl)amino]hexanoate
CID 163681246
ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
CID 163604102
ethyl 3-[[(3S)-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate
CID 10948832
5-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]pent-4-enoic acid
CID 70088290
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate (CID 146365806) is ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NC[C@H](NC(=O)C3=Nc4ccccc4C3N)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
The InChIKey is MGAKAOVAQOZVOF-GPJFCIFZSA-N. The full InChI is InChI=1S/C26H30N8O5/c1-2-39-25(37)19(32-23(35)21-20(27)16-5-3-4-6-17(16)31-21)13-30-26(38)33-18-11-12-34(24(18)36)15-9-7-14(8-10-15)22(28)29/h3-10,18-20H,2,11-13,27H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38)/t18?,19-,20?/m0/s1.
What are the key properties of ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate?
ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate has a molecular weight of 534.58 g/mol, XLogP of 0.21, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(3-amino-3H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate is sourced from PubChem (CID 146365806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).