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

C53H58N14O12 — CID 167020276

IUPAC2-[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
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3OC)C(=O)OCCc3ccc4[nH]c(C(=O)NC(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)C(=O)OCC)c(O)c4c3)C2=O)cc1
InChIInChI=1S/C53H58N14O12/c1-3-78-50(73)38(25-58-52(75)64-36-18-21-66(48(36)71)30-13-9-28(10-14-30)44(54)55)62-46(69)40-42(68)33-24-27(8-17-35(33)60-40)20-23-79-51(74)39(63-47(70)41-43(77-2)32-6-4-5-7-34(32)61-41)26-59-53(76)65-37-19-22-67(49(37)72)31-15-11-29(12-16-31)45(56)57/h4-17,24,36-39,43,60,68H,3,18-23,25-26H2,1-2H3,(H3,54,55)(H3,56,57)(H,62,69)(H,63,70)(H2,58,64,75)(H2,59,65,76)
InChIKeyJGVZPZIYLKDHGN-UHFFFAOYSA-N
MW1083.13 g/mol
LogP1.36
Rot. Bonds21

About 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

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 (PubChem CID 167020276) has the molecular formula C53H58N14O12 and a molecular weight of 1083.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167020276
Molecular FormulaC53H58N14O12
Molecular Weight1083.13 g/mol
Exact Mass1082.44
IUPAC Name2-[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
SMILES[H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3OC)C(=O)OCCc3ccc4[nH]c(C(=O)NC(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)C(=O)OCC)c(O)c4c3)C2=O)cc1
InChIInChI=1S/C53H58N14O12/c1-3-78-50(73)38(25-58-52(75)64-36-18-21-66(48(36)71)30-13-9-28(10-14-30)44(54)55)62-46(69)40-42(68)33-24-27(8-17-35(33)60-40)20-23-79-51(74)39(63-47(70)41-43(77-2)32-6-4-5-7-34(32)61-41)26-59-53(76)65-37-19-22-67(49(37)72)31-15-11-29(12-16-31)45(56)57/h4-17,24,36-39,43,60,68H,3,18-23,25-26H2,1-2H3,(H3,54,55)(H3,56,57)(H,62,69)(H,63,70)(H2,58,64,75)(H2,59,65,76)
InChIKeyJGVZPZIYLKDHGN-UHFFFAOYSA-N
XLogP1.36
TPSA391.03 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.13
LogP ≤ 51.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)c1ccc(N2CCC(NC(=O)NCC(NC(=O)C3=Nc4ccccc4C3OC)C(=O)OCCc3ccc4[nH]c(C(=O)NC(CNC(=O)NC5CCN(c6ccc(/C(N)=N/[H])cc6)C5=O)C(=O)OCC)c(O)c4c3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is JGVZPZIYLKDHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N14O12/c1-3-78-50(73)38(25-58-52(75)64-36-18-21-66(48(36)71)30-13-9-28(10-14-30)44(54)55)62-46(69)40-42(68)33-24-27(8-17-35(33)60-40)20-23-79-51(74)39(63-47(70)41-43(77-2)32-6-4-5-7-34(32)61-41)26-59-53(76)65-37-19-22-67(49(37)72)31-15-11-29(12-16-31)45(56)57/h4-17,24,36-39,43,60,68H,3,18-23,25-26H2,1-2H3,(H3,54,55)(H3,56,57)(H,62,69)(H,63,70)(H2,58,64,75)(H2,59,65,76).
What are the key properties of 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?
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 has a molecular weight of 1083.13 g/mol, XLogP of 1.36, 21 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167020276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).