4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

C41H63N3O6 — CID 90456172

IUPAC4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H29N3O.C20H34O5/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t;15-,16+,17+,19+/m.0/s1
InChIKeySNSZVQVXEOPHSZ-MRNIWQJSSA-N
MW693.97 g/mol
LogP6.84
Rot. Bonds21

About 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid

4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid (PubChem CID 90456172) has the molecular formula C41H63N3O6 and a molecular weight of 693.97 g/mol. Its IUPAC name is 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
PubChem CID90456172
Molecular FormulaC41H63N3O6
Molecular Weight693.97 g/mol
Exact Mass693.47
IUPAC Name4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
SMILESCC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIInChI=1S/C21H29N3O.C20H34O5/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t;15-,16+,17+,19+/m.0/s1
InChIKeySNSZVQVXEOPHSZ-MRNIWQJSSA-N
XLogP6.84
TPSA154.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.97
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
4-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyundec-1-enyl]-5-oxocyclopentyl]butanoic acid
CID 154734353
3-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]propanoic acid
CID 3080729
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 20849127

Frequently Asked Questions

What is the IUPAC name of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid (CID 90456172) is 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.
What is the InChIKey of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
The InChIKey is SNSZVQVXEOPHSZ-MRNIWQJSSA-N. The full InChI is InChI=1S/C21H29N3O.C20H34O5/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19;1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25);12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b;13-12+/t;15-,16+,17+,19+/m.0/s1.
What are the key properties of 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid?
4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid has a molecular weight of 693.97 g/mol, XLogP of 6.84, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[di(propan-2-yl)amino]-2-phenyl-2-pyridin-2-ylbutanamide;7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 90456172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).