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

C29H32FN5O5 — CID 163935232

IUPACethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H32FN5O5/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37)/t18?,24-/m0/s1
InChIKeyPDSMOUULHPCPCA-LUTIACGYSA-N
MW549.60 g/mol
LogP3.38
Rot. Bonds12

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

Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate (PubChem CID 163935232) has the molecular formula C29H32FN5O5 and a molecular weight of 549.60 g/mol. Its IUPAC name is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate.

Molecular Properties

Compound NameEthyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
PubChem CID163935232
Molecular FormulaC29H32FN5O5
Molecular Weight549.60 g/mol
Exact Mass549.24
IUPAC Nameethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1
InChIInChI=1S/C29H32FN5O5/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37)/t18?,24-/m0/s1
InChIKeyPDSMOUULHPCPCA-LUTIACGYSA-N
XLogP3.38
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.60
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate?
The IUPAC name of Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate (CID 163935232) is ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-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-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate?
The canonical SMILES for Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate is [H]/N=C(\N)c1ccc(N2CCC(CC(=O)CC[C@H](NC(=O)c3[nH]c4ccccc4c3CF)C(=O)OCC)C2=O)cc1.
What is the InChIKey of Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate?
The InChIKey is PDSMOUULHPCPCA-LUTIACGYSA-N. The full InChI is InChI=1S/C29H32FN5O5/c1-2-40-29(39)24(34-27(37)25-22(16-30)21-5-3-4-6-23(21)33-25)12-11-20(36)15-18-13-14-35(28(18)38)19-9-7-17(8-10-19)26(31)32/h3-10,18,24,33H,2,11-16H2,1H3,(H3,31,32)(H,34,37)/t18?,24-/m0/s1.
What are the key properties of Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate?
Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate has a molecular weight of 549.60 g/mol, XLogP of 3.38, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl (2S)-6-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]-2-[[3-(fluoromethyl)-1H-indole-2-carbonyl]amino]-5-oxohexanoate is sourced from PubChem (CID 163935232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).