4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

C32H42N4O4 — CID 142036537

IUPAC4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC/C=C(/Nc1ccc(CC(=O)N2CCCC2C(=O)NC2CCC(C(=O)O)CC2)cc1)Nc1ccccc1C
InChIInChI=1S/C32H42N4O4/c1-3-4-11-29(35-27-9-6-5-8-22(27)2)33-25-16-12-23(13-17-25)21-30(37)36-20-7-10-28(36)31(38)34-26-18-14-24(15-19-26)32(39)40/h5-6,8-9,11-13,16-17,24,26,28,33,35H,3-4,7,10,14-15,18-21H2,1-2H3,(H,34,38)(H,39,40)/b29-11-
InChIKeyVQWVUIIXUYBPPX-KYMQWJLESA-N
MW546.71 g/mol
LogP5.45
Rot. Bonds11

About 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 142036537) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID142036537
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC/C=C(/Nc1ccc(CC(=O)N2CCCC2C(=O)NC2CCC(C(=O)O)CC2)cc1)Nc1ccccc1C
InChIInChI=1S/C32H42N4O4/c1-3-4-11-29(35-27-9-6-5-8-22(27)2)33-25-16-12-23(13-17-25)21-30(37)36-20-7-10-28(36)31(38)34-26-18-14-24(15-19-26)32(39)40/h5-6,8-9,11-13,16-17,24,26,28,33,35H,3-4,7,10,14-15,18-21H2,1-2H3,(H,34,38)(H,39,40)/b29-11-
InChIKeyVQWVUIIXUYBPPX-KYMQWJLESA-N
XLogP5.45
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
4-[[1-[2-[4-[[(E)-1-anilinobut-1-enyl]amino]phenyl]acetyl]pyrrolidin-2-yl]methylamino]cyclohexane-1-carboxylic acid
CID 142036259
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 53015935
(2R)-2-N-cyclopropyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 95051482
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
methyl 4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]piperidine-1-carboxylate
CID 47897958
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-(1-cyclopropylpiperidin-4-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47881551
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 142036537) is 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is CCC/C=C(/Nc1ccc(CC(=O)N2CCCC2C(=O)NC2CCC(C(=O)O)CC2)cc1)Nc1ccccc1C.
What is the InChIKey of 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is VQWVUIIXUYBPPX-KYMQWJLESA-N. The full InChI is InChI=1S/C32H42N4O4/c1-3-4-11-29(35-27-9-6-5-8-22(27)2)33-25-16-12-23(13-17-25)21-30(37)36-20-7-10-28(36)31(38)34-26-18-14-24(15-19-26)32(39)40/h5-6,8-9,11-13,16-17,24,26,28,33,35H,3-4,7,10,14-15,18-21H2,1-2H3,(H,34,38)(H,39,40)/b29-11-.
What are the key properties of 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 546.71 g/mol, XLogP of 5.45, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[[(Z)-1-(2-methylanilino)pent-1-enyl]amino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142036537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).