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

C37H68N4O5 — CID 176958767

IUPACN-[(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
SMILESC/C=C(\C(C)=O)C(CC1CCNC1=O)NC=O.CC1CCCC1.CCC.CCCCC(C)C(=O)NC(C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C16H30N2O2.C12H18N2O3.C6H12.C3H8/c1-5-6-9-13(4)15(19)17-14(12(2)3)16(20)18-10-7-8-11-18;1-3-10(8(2)16)11(14-7-15)6-9-4-5-13-12(9)17;1-6-4-2-3-5-6;1-3-2/h12-14H,5-11H2,1-4H3,(H,17,19);3,7,9,11H,4-6H2,1-2H3,(H,13,17)(H,14,15);6H,2-5H2,1H3;3H2,1-2H3/b;10-3+;;
InChIKeyWHKNEBPBAYRAEC-XKXOXIMISA-N
MW648.97 g/mol
LogP6.35
Rot. Bonds13

About 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

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 (PubChem CID 176958767) has the molecular formula C37H68N4O5 and a molecular weight of 648.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID176958767
Molecular FormulaC37H68N4O5
Molecular Weight648.97 g/mol
Exact Mass648.52
IUPAC NameN-[(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
SMILESC/C=C(\C(C)=O)C(CC1CCNC1=O)NC=O.CC1CCCC1.CCC.CCCCC(C)C(=O)NC(C(=O)N1CCCC1)C(C)C
InChIInChI=1S/C16H30N2O2.C12H18N2O3.C6H12.C3H8/c1-5-6-9-13(4)15(19)17-14(12(2)3)16(20)18-10-7-8-11-18;1-3-10(8(2)16)11(14-7-15)6-9-4-5-13-12(9)17;1-6-4-2-3-5-6;1-3-2/h12-14H,5-11H2,1-4H3,(H,17,19);3,7,9,11H,4-6H2,1-2H3,(H,13,17)(H,14,15);6H,2-5H2,1H3;3H2,1-2H3/b;10-3+;;
InChIKeyWHKNEBPBAYRAEC-XKXOXIMISA-N
XLogP6.35
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.97
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

potassium;N-ethoxymethanamine;2-methyl-N-(3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)hexanamide;3-[2-(oxidoamino)propyl]pyrrolidin-2-one
CID 176958705
(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
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
2-ethyl-N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]butanamide
CID 110348621
methyl (2S)-2-[[(2S)-2,4-dimethylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 158532363
2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane
CID 166157226
2-ethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
CID 172806671
methyl 2-[[(2S)-2-aminopent-4-ynoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 166744807
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 90368691
(2S)-2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 103831654
2-amino-1-(4-methylazepan-1-yl)hexan-1-one
CID 63626506
methyl 2-[(2-amino-3-cyclobutylpropanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458281

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C(C)=O)C(CC1CCNC1=O)NC=O.CC1CCCC1.CCC.CCCCC(C)C(=O)NC(C(=O)N1CCCC1)C(C)C.
What is the InChIKey of 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?
The InChIKey is WHKNEBPBAYRAEC-XKXOXIMISA-N. The full InChI is InChI=1S/C16H30N2O2.C12H18N2O3.C6H12.C3H8/c1-5-6-9-13(4)15(19)17-14(12(2)3)16(20)18-10-7-8-11-18;1-3-10(8(2)16)11(14-7-15)6-9-4-5-13-12(9)17;1-6-4-2-3-5-6;1-3-2/h12-14H,5-11H2,1-4H3,(H,17,19);3,7,9,11H,4-6H2,1-2H3,(H,13,17)(H,14,15);6H,2-5H2,1H3;3H2,1-2H3/b;10-3+;;.
What are the key properties of 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?
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 has a molecular weight of 648.97 g/mol, XLogP of 6.35, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176958767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).