N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide

C34H44ClN5O5S — CID 142827304

IUPACN-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide
SMILESC=C/C=C\C=C1/C(C)NC(=O)C(CC(=O)N[C@H](CC(/C=C\C(=C)N)=C/C)C(=O)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C34H44ClN5O5S/c1-6-8-10-13-29-25(5)37-33(42)30(40(29)46(44,45)31-17-16-27(35)20-23(31)3)22-32(41)38-28(21-26(7-2)15-14-24(4)36)34(43)39-18-11-9-12-19-39/h6-8,10,13-17,20,25,28,30H,1,4,9,11-12,18-19,21-22,36H2,2-3,5H3,(H,37,42)(H,38,41)/b10-8-,15-14-,26-7+,29-13+/t25?,28-,30?/m1/s1
InChIKeyHLURXFURECUXJM-JJLPSOAZSA-N
MW670.28 g/mol
LogP4.40
Rot. Bonds12

About N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide

N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide (PubChem CID 142827304) has the molecular formula C34H44ClN5O5S and a molecular weight of 670.28 g/mol. Its IUPAC name is N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide
PubChem CID142827304
Molecular FormulaC34H44ClN5O5S
Molecular Weight670.28 g/mol
Exact Mass669.28
IUPAC NameN-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide
SMILESC=C/C=C\C=C1/C(C)NC(=O)C(CC(=O)N[C@H](CC(/C=C\C(=C)N)=C/C)C(=O)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C34H44ClN5O5S/c1-6-8-10-13-29-25(5)37-33(42)30(40(29)46(44,45)31-17-16-27(35)20-23(31)3)22-32(41)38-28(21-26(7-2)15-14-24(4)36)34(43)39-18-11-9-12-19-39/h6-8,10,13-17,20,25,28,30H,1,4,9,11-12,18-19,21-22,36H2,2-3,5H3,(H,37,42)(H,38,41)/b10-8-,15-14-,26-7+,29-13+/t25?,28-,30?/m1/s1
InChIKeyHLURXFURECUXJM-JJLPSOAZSA-N
XLogP4.40
TPSA141.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.28
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide with MolForge

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Related Compounds

2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[4-(diaminomethylideneamino)-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]acetamide
CID 24887801
1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361310
N-(2-aminoethyl)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119971498
2-[1-(4-chloro-2,6-dimethylphenyl)sulfonyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-[1-oxo-3-(4-pyridin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]acetamide
CID 24885417
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493
(3S)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 78923457
[1-(4-chloro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786207
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]ethanol
CID 60956507
[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119964008
1-(4-chloro-2-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305063
N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)piperidine-2-carboxamide
CID 119263645

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide?
The IUPAC name of N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide (CID 142827304) is N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide.
What is the SMILES notation for N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide?
The canonical SMILES for N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide is C=C/C=C\C=C1/C(C)NC(=O)C(CC(=O)N[C@H](CC(/C=C\C(=C)N)=C/C)C(=O)N2CCCCC2)N1S(=O)(=O)c1ccc(Cl)cc1C.
What is the InChIKey of N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide?
The InChIKey is HLURXFURECUXJM-JJLPSOAZSA-N. The full InChI is InChI=1S/C34H44ClN5O5S/c1-6-8-10-13-29-25(5)37-33(42)30(40(29)46(44,45)31-17-16-27(35)20-23(31)3)22-32(41)38-28(21-26(7-2)15-14-24(4)36)34(43)39-18-11-9-12-19-39/h6-8,10,13-17,20,25,28,30H,1,4,9,11-12,18-19,21-22,36H2,2-3,5H3,(H,37,42)(H,38,41)/b10-8-,15-14-,26-7+,29-13+/t25?,28-,30?/m1/s1.
What are the key properties of N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide?
N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide has a molecular weight of 670.28 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4Z,5Z)-7-amino-4-ethylidene-1-oxo-1-piperidin-1-ylocta-5,7-dien-2-yl]-2-[(6E)-1-(4-chloro-2-methylphenyl)sulfonyl-5-methyl-3-oxo-6-[(2Z)-penta-2,4-dienylidene]piperazin-2-yl]acetamide is sourced from PubChem (CID 142827304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).