tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate

C35H46N2O4 — CID 90910179

IUPACtert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(CCCCNC(=O)C(c2ccc(CN3Cc4ccccc4C3=O)cc2)C2CCCC2)CC1
InChIInChI=1S/C35H46N2O4/c1-34(2,3)41-30(38)22-35(19-20-35)18-8-9-21-36-32(39)31(26-10-4-5-11-26)27-16-14-25(15-17-27)23-37-24-28-12-6-7-13-29(28)33(37)40/h6-7,12-17,26,31H,4-5,8-11,18-24H2,1-3H3,(H,36,39)
InChIKeyRWOFRXHVPCEJLO-UHFFFAOYSA-N
MW558.76 g/mol
LogP6.91
Rot. Bonds12

About tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate

tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate (PubChem CID 90910179) has the molecular formula C35H46N2O4 and a molecular weight of 558.76 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate
PubChem CID90910179
Molecular FormulaC35H46N2O4
Molecular Weight558.76 g/mol
Exact Mass558.35
IUPAC Nametert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate
SMILESCC(C)(C)OC(=O)CC1(CCCCNC(=O)C(c2ccc(CN3Cc4ccccc4C3=O)cc2)C2CCCC2)CC1
InChIInChI=1S/C35H46N2O4/c1-34(2,3)41-30(38)22-35(19-20-35)18-8-9-21-36-32(39)31(26-10-4-5-11-26)27-16-14-25(15-17-27)23-37-24-28-12-6-7-13-29(28)33(37)40/h6-7,12-17,26,31H,4-5,8-11,18-24H2,1-3H3,(H,36,39)
InChIKeyRWOFRXHVPCEJLO-UHFFFAOYSA-N
XLogP6.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate with MolForge

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Related Compounds

tert-butyl 1-[[3-[[(2R,3S)-4,4,4-trifluoro-3-methyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]butanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylate
CID 58136539
N-benzyl-2-cyclopentyl-2-[4-[(5-methyl-2-oxo-5-phenylpiperidin-1-yl)methyl]phenyl]acetamide
CID 68747470
N,N-dimethyl-4-[(3-oxo-1H-isoindol-2-yl)methyl]benzamide
CID 166530339
2-cyclopentyl-2-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]acetic acid
CID 58136304
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
1-[(Z)-4-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenylpyridazin-1-yl)methyl]phenyl]acetyl]amino]but-1-enyl]cyclopropane-1-carboxylic acid
CID 46909492
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236
tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
CID 58136484
4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]butanoic acid
CID 46908031
tert-butyl 2-[(1'-benzyl-1,3-dioxospiro[naphthalene-4,4'-piperidine]-2-carbonyl)amino]acetate
CID 90785218
propan-2-yl 2-hydroxy-2-methyl-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 119036422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate (CID 90910179) is tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate is CC(C)(C)OC(=O)CC1(CCCCNC(=O)C(c2ccc(CN3Cc4ccccc4C3=O)cc2)C2CCCC2)CC1.
What is the InChIKey of tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate?
The InChIKey is RWOFRXHVPCEJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O4/c1-34(2,3)41-30(38)22-35(19-20-35)18-8-9-21-36-32(39)31(26-10-4-5-11-26)27-16-14-25(15-17-27)23-37-24-28-12-6-7-13-29(28)33(37)40/h6-7,12-17,26,31H,4-5,8-11,18-24H2,1-3H3,(H,36,39).
What are the key properties of tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate?
tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate has a molecular weight of 558.76 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-[[2-cyclopentyl-2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]phenyl]acetyl]amino]butyl]cyclopropyl]acetate is sourced from PubChem (CID 90910179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).