(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

C17H29N3O — CID 56714127

IUPAC(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyCBTZSCKJFLMNHB-PMPSAXMXSA-N
MW291.44 g/mol
LogP1.83
Rot. Bonds5

About (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 56714127) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID56714127
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1
InChIInChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1
InChIKeyCBTZSCKJFLMNHB-PMPSAXMXSA-N
XLogP1.83
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[(3R)-3-[[(E)-3-cycloheptylprop-2-enyl]amino]-2-oxopyrrolidin-1-yl]pentanoyl]amino]-4-methylpentanamide
CID 44307101
1-(2-cyclohex-1-en-1-ylethyl)-N-cyclopentyl-2-methyl-5-oxoprolinamide
CID 3237705
N-[(E)-8-amino-2-methyl-8-oxooct-5-en-4-yl]-5-oxopyrrolidine-2-carboxamide
CID 44386090
N-[(4-fluorocyclohex-3-en-1-yl)methyl]pyrrolidine-2-carboxamide
CID 172877858
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-pentan-3-ylacetamide
CID 4612203
N-cycloheptyl-1-(2-(cyclohex-1-en-1-yl)ethyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 5216501
1-[2-(Cyclohex-1-EN-1-YL)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 22429072
(4R)-N,1-diisopropyl-4-{[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]amino}-L-prolinamide
CID 28102049
N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}cyclohexanecarboxamide
CID 56701806
(2S,4S)-4-[(cyclohexylcarbonyl)amino]-N-ethyl-1-methyl-N-(2-methylprop-2-en-1-yl)pyrrolidine-2-carboxamide
CID 56713954
N-[(1S)-1-(cyclohexen-1-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 164633651
(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
CID 59659347

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide (CID 56714127) is (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is C=C(C)[C@@H]1CC=C(CN2C[C@@H](N)C[C@H]2C(=O)NCC)CC1.
What is the InChIKey of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CBTZSCKJFLMNHB-PMPSAXMXSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-19-17(21)16-9-15(18)11-20(16)10-13-5-7-14(8-6-13)12(2)3/h5,14-16H,2,4,6-11,18H2,1,3H3,(H,19,21)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 291.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N-ethyl-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56714127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).