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

C31H48N4O6 — CID 142033192

IUPAC4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
SMILESC=CC.C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(CC(C)C)C(=O)O)C2)CC1
InChIInChI=1S/C28H42N4O6.C3H6/c1-4-13-31(28(35)38-19-21-6-9-25(10-7-21)32(36)37)24-11-14-30(15-12-24)18-22-5-8-23(17-22)29-26(27(33)34)16-20(2)3;1-3-2/h4,6-7,9-10,20,22-24,26,29H,1,5,8,11-19H2,2-3H3,(H,33,34);3H,1H2,2H3/t22-,23?,26?;/m1./s1
InChIKeyIZIFAGGAEREXSA-GXEQRCSZSA-N
MW572.75 g/mol
LogP5.63
Rot. Bonds13

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

4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene (PubChem CID 142033192) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene.

Molecular Properties

Compound Name4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
PubChem CID142033192
Molecular FormulaC31H48N4O6
Molecular Weight572.75 g/mol
Exact Mass572.36
IUPAC Name4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
SMILESC=CC.C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(CC(C)C)C(=O)O)C2)CC1
InChIInChI=1S/C28H42N4O6.C3H6/c1-4-13-31(28(35)38-19-21-6-9-25(10-7-21)32(36)37)24-11-14-30(15-12-24)18-22-5-8-23(17-22)29-26(27(33)34)16-20(2)3;1-3-2/h4,6-7,9-10,20,22-24,26,29H,1,5,8,11-19H2,2-3H3,(H,33,34);3H,1H2,2H3/t22-,23?,26?;/m1./s1
InChIKeyIZIFAGGAEREXSA-GXEQRCSZSA-N
XLogP5.63
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.63
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'}

Analyze 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033194
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
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-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372797
(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-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 89231015
(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
2-[[3-[[4-[(4-fluorophenyl)methoxycarbonyl-propylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]-4-methylpentanoic acid
CID 22890989
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 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene?
The IUPAC name of 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) is 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene.
What is the SMILES notation for 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene?
The canonical SMILES for 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene is C=CC.C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CCC(NC(CC(C)C)C(=O)O)C2)CC1.
What is the InChIKey of 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene?
The InChIKey is IZIFAGGAEREXSA-GXEQRCSZSA-N. The full InChI is InChI=1S/C28H42N4O6.C3H6/c1-4-13-31(28(35)38-19-21-6-9-25(10-7-21)32(36)37)24-11-14-30(15-12-24)18-22-5-8-23(17-22)29-26(27(33)34)16-20(2)3;1-3-2/h4,6-7,9-10,20,22-24,26,29H,1,5,8,11-19H2,2-3H3,(H,33,34);3H,1H2,2H3/t22-,23?,26?;/m1./s1.
What are the key properties of 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene?
4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene has a molecular weight of 572.75 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene is sourced from PubChem (CID 142033192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).