4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate

C32H39N5O5 — CID 86744576

IUPAC4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2cc(C#N)c(N)cc2O)[C@H](O)C1.O
InChIInChI=1S/C32H37N5O4.H2O/c1-21(18-32(31(41)36(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24)37-15-14-27(29(39)20-37)35-30(40)25-16-22(19-33)26(34)17-28(25)38;/h4-13,16-17,21,27,29,38-39H,14-15,18,20,34H2,1-3H3,(H,35,40);1H2/t21?,27-,29-;/m1./s1
InChIKeyLXGVCSYSBOCYSR-VVHPVTRJSA-N
MW573.69 g/mol
LogP2.04
Rot. Bonds8

About 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate

4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate (PubChem CID 86744576) has the molecular formula C32H39N5O5 and a molecular weight of 573.69 g/mol. Its IUPAC name is 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate.

Molecular Properties

Compound Name4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
PubChem CID86744576
Molecular FormulaC32H39N5O5
Molecular Weight573.69 g/mol
Exact Mass573.30
IUPAC Name4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate
SMILESCC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2cc(C#N)c(N)cc2O)[C@H](O)C1.O
InChIInChI=1S/C32H37N5O4.H2O/c1-21(18-32(31(41)36(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24)37-15-14-27(29(39)20-37)35-30(40)25-16-22(19-33)26(34)17-28(25)38;/h4-13,16-17,21,27,29,38-39H,14-15,18,20,34H2,1-3H3,(H,35,40);1H2/t21?,27-,29-;/m1./s1
InChIKeyLXGVCSYSBOCYSR-VVHPVTRJSA-N
XLogP2.04
TPSA174.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 52.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate?
The IUPAC name of 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate (CID 86744576) is 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate.
What is the SMILES notation for 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate?
The canonical SMILES for 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate is CC(CC(C(=O)N(C)C)(c1ccccc1)c1ccccc1)N1CC[C@@H](NC(=O)c2cc(C#N)c(N)cc2O)[C@H](O)C1.O.
What is the InChIKey of 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate?
The InChIKey is LXGVCSYSBOCYSR-VVHPVTRJSA-N. The full InChI is InChI=1S/C32H37N5O4.H2O/c1-21(18-32(31(41)36(2)3,23-10-6-4-7-11-23)24-12-8-5-9-13-24)37-15-14-27(29(39)20-37)35-30(40)25-16-22(19-33)26(34)17-28(25)38;/h4-13,16-17,21,27,29,38-39H,14-15,18,20,34H2,1-3H3,(H,35,40);1H2/t21?,27-,29-;/m1./s1.
What are the key properties of 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate?
4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate has a molecular weight of 573.69 g/mol, XLogP of 2.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyano-N-[(3R,4R)-1-[5-(dimethylamino)-5-oxo-4,4-diphenylpentan-2-yl]-3-hydroxypiperidin-4-yl]-2-hydroxybenzamide;hydrate is sourced from PubChem (CID 86744576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).