(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

C23H36N4O4 — CID 58262873

IUPAC(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C23H36N4O4/c1-3-5-12-17(20(28)22(30)25-14-4-2)26-21(29)18-13-9-15-27(18)23(31)19(24)16-10-7-6-8-11-16/h3-4,16-19H,1-2,5-15,24H2,(H,25,30)(H,26,29)/t17?,18-,19-/m0/s1
InChIKeyFKNHYYRRYYYJLI-MNNMKWMVSA-N
MW432.57 g/mol
LogP1.21
Rot. Bonds11

About (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (PubChem CID 58262873) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
PubChem CID58262873
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Name(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide
SMILESC=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NCC=C
InChIInChI=1S/C23H36N4O4/c1-3-5-12-17(20(28)22(30)25-14-4-2)26-21(29)18-13-9-15-27(18)23(31)19(24)16-10-7-6-8-11-16/h3-4,16-19H,1-2,5-15,24H2,(H,25,30)(H,26,29)/t17?,18-,19-/m0/s1
InChIKeyFKNHYYRRYYYJLI-MNNMKWMVSA-N
XLogP1.21
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide (CID 58262873) is (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is C=CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1)C(=O)C(=O)NCC=C.
What is the InChIKey of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is FKNHYYRRYYYJLI-MNNMKWMVSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-3-5-12-17(20(28)22(30)25-14-4-2)26-21(29)18-13-9-15-27(18)23(31)19(24)16-10-7-6-8-11-16/h3-4,16-19H,1-2,5-15,24H2,(H,25,30)(H,26,29)/t17?,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 1.21, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58262873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).