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'}

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Related Compounds

CID 154702370
CID 154702370
CID 156882224
CID 156882224
CID 54965
CID 54965
CID 73027301
CID 73027301
CID 156882202
CID 156882202
CID 156882218
CID 156882218
CID 162396361
CID 162396361
CID 156882187
CID 156882187
CID 3044331
CID 3044331
CID 162396326
CID 162396326
CID 162396364
CID 162396364
CID 162396228
CID 162396228

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).