sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride

C29H38N3NaO7 — CID 173194714

IUPACsodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(OC)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.[H-].[Na+]
InChIInChI=1S/C29H37N3O7.Na.H/c1-18(2)27-26(29(37)30-17-19-5-9-23(38-3)10-6-19)31-28(20-7-11-24(39-4)12-8-20)32(27)14-13-21(33)15-22(34)16-25(35)36;;/h5-12,18,21-22,33-34H,13-17H2,1-4H3,(H,30,37)(H,35,36);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeyQGQDYPMCEBAACZ-XZHZQXPNSA-N
MW563.63 g/mol
LogP0.71
Rot. Bonds14

About sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride

sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride (PubChem CID 173194714) has the molecular formula C29H38N3NaO7 and a molecular weight of 563.63 g/mol. Its IUPAC name is sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
PubChem CID173194714
Molecular FormulaC29H38N3NaO7
Molecular Weight563.63 g/mol
Exact Mass563.26
IUPAC Namesodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride
SMILESCOc1ccc(CNC(=O)c2nc(-c3ccc(OC)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.[H-].[Na+]
InChIInChI=1S/C29H37N3O7.Na.H/c1-18(2)27-26(29(37)30-17-19-5-9-23(38-3)10-6-19)31-28(20-7-11-24(39-4)12-8-20)32(27)14-13-21(33)15-22(34)16-25(35)36;;/h5-12,18,21-22,33-34H,13-17H2,1-4H3,(H,30,37)(H,35,36);;/q;+1;-1/t21-,22-;;/m1../s1
InChIKeyQGQDYPMCEBAACZ-XZHZQXPNSA-N
XLogP0.71
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

sodium;(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173165996
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932245
ethyl 3-[5-[[[1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carbonyl]amino]methyl]-2-pyridinyl]benzoate
CID 174504869
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-propan-2-yl-4-(2-pyridin-4-ylethylcarbamoyl)imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 142684773
1-(3,5-dihydroxyheptyl)-2-(4-fluorophenyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-5-propan-2-ylimidazole-4-carboxamide
CID 174504872
7-[4-[(3,5-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 22025513
(3R,5R)-7-[4-[(2,4-dimethoxyphenyl)carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 11981577
4-[(4-methoxyphenyl)methylamino]-3-methyl-4-oxobutanoic acid
CID 85397704
sodium (3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(2-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 54585103
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11354255
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 21029434

Frequently Asked Questions

What is the IUPAC name of sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride?
The IUPAC name of sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride (CID 173194714) is sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride.
What is the SMILES notation for sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride?
The canonical SMILES for sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride is COc1ccc(CNC(=O)c2nc(-c3ccc(OC)cc3)n(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1.[H-].[Na+].
What is the InChIKey of sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride?
The InChIKey is QGQDYPMCEBAACZ-XZHZQXPNSA-N. The full InChI is InChI=1S/C29H37N3O7.Na.H/c1-18(2)27-26(29(37)30-17-19-5-9-23(38-3)10-6-19)31-28(20-7-11-24(39-4)12-8-20)32(27)14-13-21(33)15-22(34)16-25(35)36;;/h5-12,18,21-22,33-34H,13-17H2,1-4H3,(H,30,37)(H,35,36);;/q;+1;-1/t21-,22-;;/m1../s1.
What are the key properties of sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride?
sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride has a molecular weight of 563.63 g/mol, XLogP of 0.71, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3R,5R)-3,5-dihydroxy-7-[2-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]-5-propan-2-ylimidazol-1-yl]heptanoic acid;hydride is sourced from PubChem (CID 173194714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).