2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

C35H49N5O5 — CID 10121849

IUPAC2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1)c1ccccc1
InChIInChI=1S/C35H49N5O5/c1-25-21-26(2)23-28(22-25)32(41)37(5)24-31(36-45-6)30(27-11-8-7-9-12-27)15-20-38-18-13-29(14-19-38)39-16-10-17-40(34(39)44)35(3,4)33(42)43/h7-9,11-12,21-23,29-30H,10,13-20,24H2,1-6H3,(H,42,43)/b36-31+
InChIKeyDOOROYFHEWOFOA-XKMRCYARSA-N
MW619.81 g/mol
LogP5.01
Rot. Bonds12

About 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (PubChem CID 10121849) has the molecular formula C35H49N5O5 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
PubChem CID10121849
Molecular FormulaC35H49N5O5
Molecular Weight619.81 g/mol
Exact Mass619.37
IUPAC Name2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1)c1ccccc1
InChIInChI=1S/C35H49N5O5/c1-25-21-26(2)23-28(22-25)32(41)37(5)24-31(36-45-6)30(27-11-8-7-9-12-27)15-20-38-18-13-29(14-19-38)39-16-10-17-40(34(39)44)35(3,4)33(42)43/h7-9,11-12,21-23,29-30H,10,13-20,24H2,1-6H3,(H,42,43)/b36-31+
InChIKeyDOOROYFHEWOFOA-XKMRCYARSA-N
XLogP5.01
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-[2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-1-yl]piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
CID 10190142
3,5-dichloro-N-[(2Z)-2-methoxyimino-5-[4-(2-oxo-3-pyridin-2-yl-1,3-diazinan-1-yl)piperidin-1-yl]-3-phenylpentyl]-N-methylbenzamide
CID 10283075
N-[(2Z)-5-[4-[3-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-2-methoxyimino-3-phenylpentyl]-3,5-dichloro-N-methylbenzamide
CID 10212455
3,5-dichloro-N-[(2E,3R)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidin-1-yl]pentyl]-N-methylbenzamide
CID 91580411
N-[(2E)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxo-1,3-diazinan-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-methoxyiminopentyl]-3,5-dichloro-N-methylbenzamide
CID 91014680
3,5-dichloro-N-[(2E)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-[4-[(3S)-3-methyl-2,5-dioxopiperazin-1-yl]piperidin-1-yl]pentyl]-N-methylbenzamide
CID 90900312
3,5-dichloro-N-[(2Z)-3-(3,4-dichlorophenyl)-5-[4-[3-[2-(dimethylamino)-2-oxoethyl]-2-oxopiperidin-1-yl]piperidin-1-yl]-2-hydroxyiminopentyl]-N-methylbenzamide
CID 177489530
N-[(2Z,3S)-5-[4-[3-(2-amino-2-oxoethyl)-2-oxopiperidin-1-yl]piperidin-1-yl]-3-(3,4-dichlorophenyl)-2-hydroxyiminopentyl]-3,5-dichloro-N-methylbenzamide
CID 102379523
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(3-methyl-2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 86589869
N-[(2E)-2-methoxyiminopropyl]-N,3,5-trimethylbenzamide
CID 54424374
N-[2-(3,4-dichlorophenyl)-4-[4-(2-sulfanylidene-1,3-diazinan-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;dihydrochloride
CID 22137496
N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-(6-oxo-2,3-dihydropyridin-1-yl)piperidin-1-yl]butyl]-N-methylbenzamide;hydrochloride
CID 67747255

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (CID 10121849) is 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is CO/N=C(\CN(C)C(=O)c1cc(C)cc(C)c1)C(CCN1CCC(N2CCCN(C(C)(C)C(=O)O)C2=O)CC1)c1ccccc1.
What is the InChIKey of 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is DOOROYFHEWOFOA-XKMRCYARSA-N. The full InChI is InChI=1S/C35H49N5O5/c1-25-21-26(2)23-28(22-25)32(41)37(5)24-31(36-45-6)30(27-11-8-7-9-12-27)15-20-38-18-13-29(14-19-38)39-16-10-17-40(34(39)44)35(3,4)33(42)43/h7-9,11-12,21-23,29-30H,10,13-20,24H2,1-6H3,(H,42,43)/b36-31+.
What are the key properties of 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 619.81 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[(4Z)-5-[(3,5-dimethylbenzoyl)-methylamino]-4-methoxyimino-3-phenylpentyl]piperidin-4-yl]-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 10121849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).