3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

C17H24N4O3 — CID 167424889

IUPAC3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESNC(=O)[C@@H](C[C@H]1CCNC1=O)C1(C(N)=O)NCC2C3C=CC(C3)C21
InChIInChI=1S/C17H24N4O3/c18-14(22)12(6-10-3-4-20-15(10)23)17(16(19)24)13-9-2-1-8(5-9)11(13)7-21-17/h1-2,8-13,21H,3-7H2,(H2,18,22)(H2,19,24)(H,20,23)/t8?,9?,10-,11?,12-,13?,17?/m1/s1
InChIKeyUTDJJEUNWJULKZ-NCTCFODESA-N
MW332.40 g/mol
LogP-1.12
Rot. Bonds5

About 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 167424889) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID167424889
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESNC(=O)[C@@H](C[C@H]1CCNC1=O)C1(C(N)=O)NCC2C3C=CC(C3)C21
InChIInChI=1S/C17H24N4O3/c18-14(22)12(6-10-3-4-20-15(10)23)17(16(19)24)13-9-2-1-8(5-9)11(13)7-21-17/h1-2,8-13,21H,3-7H2,(H2,18,22)(H2,19,24)(H,20,23)/t8?,9?,10-,11?,12-,13?,17?/m1/s1
InChIKeyUTDJJEUNWJULKZ-NCTCFODESA-N
XLogP-1.12
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide with MolForge

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Related Compounds

4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide;hydrochloride
CID 167424819
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-amino-4,4,4-trifluoro-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167425077
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3-carboxamide
CID 167424840
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424830
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide;prop-1-ene
CID 166112266
(2S)-2-[(2-aminoacetyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanamide
CID 167203166
4-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
CID 167424859
2-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 164850299
3-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S,3R)-3-cyclopropyloxy-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424856
(3S)-3-(2-amino-4-chloro-3-oxobutyl)pyrrolidin-2-one
CID 143139104
(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-3,3-dimethyl-2-(oxetane-3-carbonylamino)butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 167424899
3-[(3R)-2-oxopyrrolidin-3-yl]propanamide
CID 167094318

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The IUPAC name of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 167424889) is 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.
What is the SMILES notation for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The canonical SMILES for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is NC(=O)[C@@H](C[C@H]1CCNC1=O)C1(C(N)=O)NCC2C3C=CC(C3)C21.
What is the InChIKey of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is UTDJJEUNWJULKZ-NCTCFODESA-N. The full InChI is InChI=1S/C17H24N4O3/c18-14(22)12(6-10-3-4-20-15(10)23)17(16(19)24)13-9-2-1-8(5-9)11(13)7-21-17/h1-2,8-13,21H,3-7H2,(H2,18,22)(H2,19,24)(H,20,23)/t8?,9?,10-,11?,12-,13?,17?/m1/s1.
What are the key properties of 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of -1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 167424889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).