(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide

C27H36Cl2N2O3 — CID 138642265

IUPAC(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide
SMILESC=C(Cl)/C=C\C(=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(C[C@H](O)C(N)=O)C(=O)N1C(CC)CC
InChIInChI=1S/C27H36Cl2N2O3/c1-6-18(13-12-17(4)28)24-22(19-10-9-11-20(29)14-19)15-27(5,16-23(32)25(30)33)26(34)31(24)21(7-2)8-3/h6,9-14,21-24,32H,4,7-8,15-16H2,1-3,5H3,(H2,30,33)/b13-12-,18-6+/t22-,23+,24-,27-/m1/s1
InChIKeyPSUJJVIEILEXRB-ILTZPDPBSA-N
MW507.50 g/mol
LogP5.71
Rot. Bonds10

About (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide

(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide (PubChem CID 138642265) has the molecular formula C27H36Cl2N2O3 and a molecular weight of 507.50 g/mol. Its IUPAC name is (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide
PubChem CID138642265
Molecular FormulaC27H36Cl2N2O3
Molecular Weight507.50 g/mol
Exact Mass506.21
IUPAC Name(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide
SMILESC=C(Cl)/C=C\C(=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(C[C@H](O)C(N)=O)C(=O)N1C(CC)CC
InChIInChI=1S/C27H36Cl2N2O3/c1-6-18(13-12-17(4)28)24-22(19-10-9-11-20(29)14-19)15-27(5,16-23(32)25(30)33)26(34)31(24)21(7-2)8-3/h6,9-14,21-24,32H,4,7-8,15-16H2,1-3,5H3,(H2,30,33)/b13-12-,18-6+/t22-,23+,24-,27-/m1/s1
InChIKeyPSUJJVIEILEXRB-ILTZPDPBSA-N
XLogP5.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide with MolForge

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Related Compounds

N-[(2R)-3-[(3S,5R)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]pentan-2-yl]cyclopropanesulfonamide
CID 138641975
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetohydrazide
CID 67999881
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetaldehyde
CID 58573191
(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-[4-hydroxy-2-(hydroxymethyl)butyl]-3-methyl-1-pentan-3-ylpiperidin-2-one
CID 163597580
(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-propan-2-yl-3-(2H-tetrazol-5-ylmethyl)piperidin-2-one
CID 129153800
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-(5-oxohexan-3-yl)-3-prop-2-enylpiperidin-2-one
CID 170188526
2-[(3R,5R,6S)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]-5-(3-chlorophenyl)-3-methyl-1-(3-methyl-1-propan-2-ylsulfonylbutan-2-yl)-2-oxopiperidin-3-yl]acetic acid
CID 129154002
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67998767
(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-6-hydroxyheptan-3-yl]-3-methyl-3-prop-2-enylpiperidin-2-one
CID 67999318
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(2,3-dihydroxypropyl)-3-methyl-2-oxopiperidin-1-yl]butanoic acid
CID 175120118

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide?
The IUPAC name of (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide (CID 138642265) is (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide is C=C(Cl)/C=C\C(=C/C)[C@@H]1[C@@H](c2cccc(Cl)c2)C[C@](C)(C[C@H](O)C(N)=O)C(=O)N1C(CC)CC.
What is the InChIKey of (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide?
The InChIKey is PSUJJVIEILEXRB-ILTZPDPBSA-N. The full InChI is InChI=1S/C27H36Cl2N2O3/c1-6-18(13-12-17(4)28)24-22(19-10-9-11-20(29)14-19)15-27(5,16-23(32)25(30)33)26(34)31(24)21(7-2)8-3/h6,9-14,21-24,32H,4,7-8,15-16H2,1-3,5H3,(H2,30,33)/b13-12-,18-6+/t22-,23+,24-,27-/m1/s1.
What are the key properties of (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide?
(2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide has a molecular weight of 507.50 g/mol, XLogP of 5.71, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3R,5R,6S)-6-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-(3-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]-2-hydroxypropanamide is sourced from PubChem (CID 138642265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).