2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane

C33H55N5O5 — CID 176958865

IUPAC2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane
SMILESC=CC(=C)NC(C(=O)N1CCCC1C)C1CCCC1.CCC.O=CNC(CC1CCNC1=O)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C16H26N2O.C14H21N3O4.C3H8/c1-4-12(2)17-15(14-9-5-6-10-14)16(19)18-11-7-8-13(18)3;18-8-16-11(7-9-5-6-15-13(9)20)12(19)14(21)17-10-3-1-2-4-10;1-3-2/h4,13-15,17H,1-2,5-11H2,3H3;8-11H,1-7H2,(H,15,20)(H,16,18)(H,17,21);3H2,1-2H3
InChIKeyKYPDQPQERHSGPA-UHFFFAOYSA-N
MW601.83 g/mol
LogP3.52
Rot. Bonds12

About 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane

2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane (PubChem CID 176958865) has the molecular formula C33H55N5O5 and a molecular weight of 601.83 g/mol. Its IUPAC name is 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane.

Molecular Properties

Compound Name2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane
PubChem CID176958865
Molecular FormulaC33H55N5O5
Molecular Weight601.83 g/mol
Exact Mass601.42
IUPAC Name2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane
SMILESC=CC(=C)NC(C(=O)N1CCCC1C)C1CCCC1.CCC.O=CNC(CC1CCNC1=O)C(=O)C(=O)NC1CCCC1
InChIInChI=1S/C16H26N2O.C14H21N3O4.C3H8/c1-4-12(2)17-15(14-9-5-6-10-14)16(19)18-11-7-8-13(18)3;18-8-16-11(7-9-5-6-15-13(9)20)12(19)14(21)17-10-3-1-2-4-10;1-3-2/h4,13-15,17H,1-2,5-11H2,3H3;8-11H,1-7H2,(H,15,20)(H,16,18)(H,17,21);3H2,1-2H3
InChIKeyKYPDQPQERHSGPA-UHFFFAOYSA-N
XLogP3.52
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.83
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(1-cyclohexylethylamino)-2-cyclopentylacetyl]-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]pyrrolidine-2-carboxamide
CID 176958834
(2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 176958760
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 176958838
N-[(1R)-2-[[(2S)-3-(1-bicyclo[1.1.1]pentanyl)-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-cyclopentyl-2-oxoethyl]-2,2-dimethylpropanamide
CID 167254916
(E)-N-(1-cyclopentyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-methylhex-2-enamide;N-[3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]formamide;N-propan-2-ylformamide
CID 176958853
(2S)-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]pentanamide
CID 167254611
N-[(1R)-2-[[(2S)-3-cyclobutyl-1-[[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-methylamino]-1-cyclopentyl-2-oxoethyl]-2,2-dimethylpropanamide
CID 167254617
(2S)-N-[(2S)-4-(cyclopentylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclopentyl-2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]pentanamide
CID 167254703
N-[(Z)-3-acetyl-1-(2-oxopyrrolidin-3-yl)pent-3-en-2-yl]formamide;methylcyclopentane;2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)hexanamide;propane
CID 176958767
(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3-methylbutanoylamino)acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 177107708
methyl N-[1-cyclopentyl-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 68574299
(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-cyclohexyl-2-(2,2-dimethylpropanoylamino)acetyl]amino]pentanamide
CID 167254903

Frequently Asked Questions

What is the IUPAC name of 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane?
The IUPAC name of 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane (CID 176958865) is 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane.
What is the SMILES notation for 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane?
The canonical SMILES for 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane is C=CC(=C)NC(C(=O)N1CCCC1C)C1CCCC1.CCC.O=CNC(CC1CCNC1=O)C(=O)C(=O)NC1CCCC1.
What is the InChIKey of 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane?
The InChIKey is KYPDQPQERHSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O.C14H21N3O4.C3H8/c1-4-12(2)17-15(14-9-5-6-10-14)16(19)18-11-7-8-13(18)3;18-8-16-11(7-9-5-6-15-13(9)20)12(19)14(21)17-10-3-1-2-4-10;1-3-2/h4,13-15,17H,1-2,5-11H2,3H3;8-11H,1-7H2,(H,15,20)(H,16,18)(H,17,21);3H2,1-2H3.
What are the key properties of 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane?
2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane has a molecular weight of 601.83 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(buta-1,3-dien-2-ylamino)-2-cyclopentyl-1-(2-methylpyrrolidin-1-yl)ethanone;N-cyclopentyl-3-formamido-2-oxo-4-(2-oxopyrrolidin-3-yl)butanamide;propane is sourced from PubChem (CID 176958865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).