1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide

C28H39N3O4 — CID 21017015

IUPAC1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(c2ccccc2)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C28H39N3O4/c1-3-11-23(26(33)28(35)29-16-4-2)30-27(34)24-18-22(21-14-9-6-10-15-21)19-31(24)25(32)17-20-12-7-5-8-13-20/h4,6,9-10,14-15,20,22-24H,2-3,5,7-8,11-13,16-19H2,1H3,(H,29,35)(H,30,34)
InChIKeyFTJZIGORBPUVQT-UHFFFAOYSA-N
MW481.64 g/mol
LogP3.50
Rot. Bonds11

About 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide

1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 21017015) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID21017015
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(c2ccccc2)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C28H39N3O4/c1-3-11-23(26(33)28(35)29-16-4-2)30-27(34)24-18-22(21-14-9-6-10-15-21)19-31(24)25(32)17-20-12-7-5-8-13-20/h4,6,9-10,14-15,20,22-24H,2-3,5,7-8,11-13,16-19H2,1H3,(H,29,35)(H,30,34)
InChIKeyFTJZIGORBPUVQT-UHFFFAOYSA-N
XLogP3.50
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-acetyl-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-methylpyrrolidine-2-carboxamide;ethane;propane
CID 143356601
benzyl (2S)-2-[[(2S)-1-[(2S,4S)-4-tert-butyl-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 163704372
(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58605756
9H-fluoren-9-ylmethyl 2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 21016604
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[(2-phenylacetyl)amino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58262648
(2S)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-(2,2-dimethylpropanoylamino)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 58263020
(2S,4S)-1-[(2S)-2-[[(2S)-3,3-dimethyl-1-[(2-methylsulfonylphenyl)methylamino]butan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-ethenylpyrrolidine-2-carboxamide
CID 70319369
(2S)-5-[[(2S)-1-[(2S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58605958
1-(2-aminoacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-methylpyrrolidine-2-carboxamide
CID 143354227
4-tert-butyl-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[1-(3-methylbutylsulfonylmethyl)cyclohexyl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
CID 70320655
N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1,4-dimethylpyrrolidine-2-carboxamide
CID 143362697
(1R,5S)-3-[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58908708

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide (CID 21017015) is 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CC(c2ccccc2)CN1C(=O)CC1CCCCC1.
What is the InChIKey of 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is FTJZIGORBPUVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-3-11-23(26(33)28(35)29-16-4-2)30-27(34)24-18-22(21-14-9-6-10-15-21)19-31(24)25(32)17-20-12-7-5-8-13-20/h4,6,9-10,14-15,20,22-24H,2-3,5,7-8,11-13,16-19H2,1H3,(H,29,35)(H,30,34).
What are the key properties of 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide?
1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 481.64 g/mol, XLogP of 3.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylacetyl)-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 21017015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).