ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate

C29H33N5O6 — CID 163604101

IUPACethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H33N5O6/c1-3-40-29(38)23(33-27(36)24-25(39-2)21-6-4-5-7-22(21)32-24)13-12-20(35)16-18-14-15-34(28(18)37)19-10-8-17(9-11-19)26(30)31/h4-11,18,23,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36)/t18?,23-/m0/s1
InChIKeyISGHJPZKBANRGJ-IMMUGOHXSA-N
MW547.61 g/mol
LogP2.91
Rot. Bonds12

About ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-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 (PubChem CID 163604101) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
PubChem CID163604101
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Nameethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H33N5O6/c1-3-40-29(38)23(33-27(36)24-25(39-2)21-6-4-5-7-22(21)32-24)13-12-20(35)16-18-14-15-34(28(18)37)19-10-8-17(9-11-19)26(30)31/h4-11,18,23,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36)/t18?,23-/m0/s1
InChIKeyISGHJPZKBANRGJ-IMMUGOHXSA-N
XLogP2.91
TPSA167.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?
The IUPAC name of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate (CID 163604101) is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate.
What is the SMILES notation for ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?
The canonical SMILES for ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate is [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3OC)C(=O)OCC)C2=O)cc1.
What is the InChIKey of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate?
The InChIKey is ISGHJPZKBANRGJ-IMMUGOHXSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-3-40-29(38)23(33-27(36)24-25(39-2)21-6-4-5-7-22(21)32-24)13-12-20(35)16-18-14-15-34(28(18)37)19-10-8-17(9-11-19)26(30)31/h4-11,18,23,32H,3,12-16H2,1-2H3,(H3,30,31)(H,33,36)/t18?,23-/m0/s1.
What are the key properties of ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-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 has a molecular weight of 547.61 g/mol, XLogP of 2.91, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxohexanoate is sourced from PubChem (CID 163604101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).