benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

C36H50N4O6 — CID 142033194

IUPACbenzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(C(=O)O)C3CCCCC3)C2)CC1.c1ccccc1
InChIInChI=1S/C30H44N4O6.C6H6/c1-2-16-33(30(37)40-21-22-9-12-27(13-10-22)34(38)39)26-14-17-32(18-15-26)20-23-8-11-25(19-23)31-28(29(35)36)24-6-4-3-5-7-24;1-2-4-6-5-3-1/h2,9-10,12-13,23-26,28,31H,1,3-8,11,14-21H2,(H,35,36);1-6H/t23-,25?,28?;/m1./s1
InChIKeyBBCNFKIZDCMAMD-CEVIMRQESA-N
MW634.82 g/mol
LogP6.66
Rot. Bonds12

About benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid

benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (PubChem CID 142033194) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.

Molecular Properties

Compound Namebenzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
PubChem CID142033194
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Namebenzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(C(=O)O)C3CCCCC3)C2)CC1.c1ccccc1
InChIInChI=1S/C30H44N4O6.C6H6/c1-2-16-33(30(37)40-21-22-9-12-27(13-10-22)34(38)39)26-14-17-32(18-15-26)20-23-8-11-25(19-23)31-28(29(35)36)24-6-4-3-5-7-24;1-2-4-6-5-3-1/h2,9-10,12-13,23-26,28,31H,1,3-8,11,14-21H2,(H,35,36);1-6H/t23-,25?,28?;/m1./s1
InChIKeyBBCNFKIZDCMAMD-CEVIMRQESA-N
XLogP6.66
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
CID 142033192
3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
CID 142033721
benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid
CID 142033710
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
(2R)-2-[(3S,4S)-3-[[4-[benzylcarbamoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-(4-nitrophenyl)ethoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[(4-nitrophenyl)methylcarbamoyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[3-phenylpropanoyl(prop-2-enyl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 158881626
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736

Frequently Asked Questions

What is the IUPAC name of benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The IUPAC name of benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid (CID 142033194) is benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid.
What is the SMILES notation for benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The canonical SMILES for benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(C(=O)O)C3CCCCC3)C2)CC1.c1ccccc1.
What is the InChIKey of benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
The InChIKey is BBCNFKIZDCMAMD-CEVIMRQESA-N. The full InChI is InChI=1S/C30H44N4O6.C6H6/c1-2-16-33(30(37)40-21-22-9-12-27(13-10-22)34(38)39)26-14-17-32(18-15-26)20-23-8-11-25(19-23)31-28(29(35)36)24-6-4-3-5-7-24;1-2-4-6-5-3-1/h2,9-10,12-13,23-26,28,31H,1,3-8,11,14-21H2,(H,35,36);1-6H/t23-,25?,28?;/m1./s1.
What are the key properties of benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid?
benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid has a molecular weight of 634.82 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid is sourced from PubChem (CID 142033194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).