(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

C21H29N3O5S — CID 140648063

IUPAC(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCOC(=S)OCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O5S/c1-2-28-21(30)29-14-8-4-7-11-16(19(26)22-15-9-5-3-6-10-15)24-20(27)17-12-13-18(25)23-17/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t16-,17+/m0/s1
InChIKeyAMOCDUAYMXFIHU-DLBZAZTESA-N
MW435.55 g/mol
LogP2.29
Rot. Bonds11

About (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 140648063) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID140648063
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCCOC(=S)OCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1
InChIInChI=1S/C21H29N3O5S/c1-2-28-21(30)29-14-8-4-7-11-16(19(26)22-15-9-5-3-6-10-15)24-20(27)17-12-13-18(25)23-17/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t16-,17+/m0/s1
InChIKeyAMOCDUAYMXFIHU-DLBZAZTESA-N
XLogP2.29
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
N-(1,6-diamino-1-oxohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71339039
S-[(6S)-7-anilino-6-[[(2R)-1-methyl-5-oxopyrrolidine-2-carbonyl]amino]-7-oxoheptyl] ethanethioate
CID 71538209
ethyl 3-[(5-oxopyrrolidine-2-carbonyl)amino]benzoate
CID 110462157
2-(cyclohexanecarbonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 23557292
6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
CID 91746362
(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
CID 10606274
12-hydroxyoctadecyl 2-methyl-3-oxo-3-[(2S)-5-oxopyrrolidin-2-yl]propanoate
CID 22839958
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide
CID 160640880
N-(6-aminohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 59525111
ethyl (2R)-2-anilinotridecanoate
CID 155931058

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 140648063) is (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is CCOC(=S)OCCCCC[C@H](NC(=O)[C@H]1CCC(=O)N1)C(=O)Nc1ccccc1.
What is the InChIKey of (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is AMOCDUAYMXFIHU-DLBZAZTESA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-2-28-21(30)29-14-8-4-7-11-16(19(26)22-15-9-5-3-6-10-15)24-20(27)17-12-13-18(25)23-17/h3,5-6,9-10,16-17H,2,4,7-8,11-14H2,1H3,(H,22,26)(H,23,25)(H,24,27)/t16-,17+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-anilino-7-ethoxycarbothioyloxy-1-oxoheptan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 140648063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).