ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)

C190H215N49O37S — CID 163552283

IUPACethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C28H31N7O6.C27H29N7O6S.5C27H31N7O5/c1-3-41-27(39)21(33-25(37)23-22(15(2)36)18-6-4-5-7-19(18)32-23)14-31-28(40)34-20-12-13-35(26(20)38)17-10-8-16(9-11-17)24(29)30;1-3-40-26(37)20(32-24(35)21-22(41(2)39)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;5*1-3-39-26(37)21(32-24(35)22-15(2)18-6-4-5-7-19(18)31-22)14-30-27(38)33-20-12-13-34(25(20)36)17-10-8-16(9-11-17)23(28)29/h4-11,20-21,32H,3,12-14H2,1-2H3,(H3,29,30)(H,33,37)(H2,31,34,40);4-11,19-20H,2-3,12-14H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38);3*4-11,20-21,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38);2*4-11,15,20-21H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38)
InChIKeyFKBUQYBSBPAUEE-UHFFFAOYSA-N
MW3809.18 g/mol
LogP8.54
Rot. Bonds64

About ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)

ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) (PubChem CID 163552283) has the molecular formula C190H215N49O37S and a molecular weight of 3809.18 g/mol. Its IUPAC name is ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate).

Molecular Properties

Compound Nameethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)
PubChem CID163552283
Molecular FormulaC190H215N49O37S
Molecular Weight3809.18 g/mol
Exact Mass3806.62
IUPAC Nameethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C28H31N7O6.C27H29N7O6S.5C27H31N7O5/c1-3-41-27(39)21(33-25(37)23-22(15(2)36)18-6-4-5-7-19(18)32-23)14-31-28(40)34-20-12-13-35(26(20)38)17-10-8-16(9-11-17)24(29)30;1-3-40-26(37)20(32-24(35)21-22(41(2)39)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;5*1-3-39-26(37)21(32-24(35)22-15(2)18-6-4-5-7-19(18)31-22)14-30-27(38)33-20-12-13-34(25(20)36)17-10-8-16(9-11-17)23(28)29/h4-11,20-21,32H,3,12-14H2,1-2H3,(H3,29,30)(H,33,37)(H2,31,34,40);4-11,19-20H,2-3,12-14H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38);3*4-11,20-21,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38);2*4-11,15,20-21H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38)
InChIKeyFKBUQYBSBPAUEE-UHFFFAOYSA-N
XLogP8.54
TPSA1301.35 Ų
H-Bond Donors39
H-Bond Acceptors47
Rotatable Bonds64
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003809.18
LogP ≤ 58.54
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1047

Analyze ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)?
The IUPAC name of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) (CID 163552283) is ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate).
What is the SMILES notation for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)?
The canonical SMILES for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3=S(=C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C(C)=O)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccccc4c3C)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)?
The InChIKey is FKBUQYBSBPAUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O6.C27H29N7O6S.5C27H31N7O5/c1-3-41-27(39)21(33-25(37)23-22(15(2)36)18-6-4-5-7-19(18)32-23)14-31-28(40)34-20-12-13-35(26(20)38)17-10-8-16(9-11-17)24(29)30;1-3-40-26(37)20(32-24(35)21-22(41(2)39)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;5*1-3-39-26(37)21(32-24(35)22-15(2)18-6-4-5-7-19(18)31-22)14-30-27(38)33-20-12-13-34(25(20)36)17-10-8-16(9-11-17)23(28)29/h4-11,20-21,32H,3,12-14H2,1-2H3,(H3,29,30)(H,33,37)(H2,31,34,40);4-11,19-20H,2-3,12-14H2,1H3,(H3,28,29)(H,32,35)(H2,30,33,38);3*4-11,20-21,31H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38);2*4-11,15,20-21H,3,12-14H2,1-2H3,(H3,28,29)(H,32,35)(H2,30,33,38).
What are the key properties of ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate)?
ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) has a molecular weight of 3809.18 g/mol, XLogP of 8.54, 64 rotatable bonds, 39 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-acetyl-1H-indole-2-carbonyl)amino]-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]propanoate;ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[3-[methylidene(oxo)-λ6-sulfanylidene]indole-2-carbonyl]amino]propanoate;tris(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-1H-indole-2-carbonyl)amino]propanoate);bis(ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methyl-3H-indole-2-carbonyl)amino]propanoate) is sourced from PubChem (CID 163552283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).