ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate

C54H58N14O12 — CID 167020279

IUPACethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccc(CCOC(=O)C(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)NC(=O)c5[nH]c6ccccc6c5OC)cc4c3C=O)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C54H58N14O12/c1-3-79-51(74)40(25-59-53(76)65-38-18-21-67(49(38)72)31-13-9-29(10-14-31)45(55)56)63-47(70)42-35(27-69)34-24-28(8-17-37(34)61-42)20-23-80-52(75)41(64-48(71)43-44(78-2)33-6-4-5-7-36(33)62-43)26-60-54(77)66-39-19-22-68(50(39)73)32-15-11-30(12-16-32)46(57)58/h4-17,24,27,38-41,61-62H,3,18-23,25-26H2,1-2H3,(H3,55,56)(H3,57,58)(H,63,70)(H,64,71)(H2,59,65,76)(H2,60,66,77)
InChIKeyLVASFUZSPKWQSM-UHFFFAOYSA-N
MW1095.14 g/mol
LogP1.79
Rot. Bonds22

About ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate

ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate (PubChem CID 167020279) has the molecular formula C54H58N14O12 and a molecular weight of 1095.14 g/mol. Its IUPAC name is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate
PubChem CID167020279
Molecular FormulaC54H58N14O12
Molecular Weight1095.14 g/mol
Exact Mass1094.44
IUPAC Nameethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccc(CCOC(=O)C(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)NC(=O)c5[nH]c6ccccc6c5OC)cc4c3C=O)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C54H58N14O12/c1-3-79-51(74)40(25-59-53(76)65-38-18-21-67(49(38)72)31-13-9-29(10-14-31)45(55)56)63-47(70)42-35(27-69)34-24-28(8-17-37(34)61-42)20-23-80-52(75)41(64-48(71)43-44(78-2)33-6-4-5-7-36(33)62-43)26-60-54(77)66-39-19-22-68(50(39)73)32-15-11-30(12-16-32)46(57)58/h4-17,24,27,38-41,61-62H,3,18-23,25-26H2,1-2H3,(H3,55,56)(H3,57,58)(H,63,70)(H,64,71)(H2,59,65,76)(H2,60,66,77)
InChIKeyLVASFUZSPKWQSM-UHFFFAOYSA-N
XLogP1.79
TPSA391.30 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.14
LogP ≤ 51.79
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-amino-2-[2-(2-aminoethylcarbamoyl)-3-carbamoyl-1H-indol-5-yl]-2-(2-carbamimidamidoethylcarbamoyl)-1,3-dihydroindol-5-yl] 5-[[2-[2-(2-aminoethylcarbamoyl)-3-carbamoyl-1H-indol-5-yl]-2-(2-carbamimidamidoethylcarbamoyl)-1,3-dihydroindol-3-yl]carbamoyl]-1H-indole-2-carboxylate
CID 88000588
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate
CID 146365963
ethyl (2S)-2-[[3-(bromomethyl)-1H-indole-2-carbonyl]amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
CID 163604098
ethyl (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate;ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
CID 163945482
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 163948704
(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-amino-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-bromo-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-(8-amino-8-imino-2-oxooctyl)phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 164049081
ethyl (2S)-3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoate
CID 167020132
2-[2-[[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-1H-indol-5-yl]ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-3H-indole-2-carbonyl)amino]propanoate
CID 167020276
4-O-butyl 1-O-methyl 2-[(R)-[[2-[3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-[(3-methoxy-1H-indole-2-carbonyl)amino]methyl]butanedioate
CID 163556783
ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
CID 163604101

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate (CID 167020279) is ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)c3[nH]c4ccc(CCOC(=O)C(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)NC(=O)c5[nH]c6ccccc6c5OC)cc4c3C=O)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate?
The InChIKey is LVASFUZSPKWQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58N14O12/c1-3-79-51(74)40(25-59-53(76)65-38-18-21-67(49(38)72)31-13-9-29(10-14-31)45(55)56)63-47(70)42-35(27-69)34-24-28(8-17-37(34)61-42)20-23-80-52(75)41(64-48(71)43-44(78-2)33-6-4-5-7-36(33)62-43)26-60-54(77)66-39-19-22-68(50(39)73)32-15-11-30(12-16-32)46(57)58/h4-17,24,27,38-41,61-62H,3,18-23,25-26H2,1-2H3,(H3,55,56)(H3,57,58)(H,63,70)(H,64,71)(H2,59,65,76)(H2,60,66,77).
What are the key properties of ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate?
ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate has a molecular weight of 1095.14 g/mol, XLogP of 1.79, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[[5-[2-[3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoyl]oxyethyl]-3-formyl-1H-indole-2-carbonyl]amino]propanoate is sourced from PubChem (CID 167020279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).