sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate

C29H34FN2NaO6 — CID 23708541

IUPACsodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(OC)cc1.[Na+]
InChIInChI=1S/C29H35FN2O6.Na/c1-4-32-25(14-11-22(33)15-23(34)16-26(35)36)27(20-7-9-21(30)10-8-20)18(2)28(32)29(37)31-17-19-5-12-24(38-3)13-6-19;/h5-10,12-13,22-23,33-34H,4,11,14-17H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyXQEPWVMHZATDHR-OHIDFYLOSA-M
MW548.59 g/mol
LogP-0.25
Rot. Bonds13

About sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708541) has the molecular formula C29H34FN2NaO6 and a molecular weight of 548.59 g/mol. Its IUPAC name is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708541
Molecular FormulaC29H34FN2NaO6
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
SMILESCCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(OC)cc1.[Na+]
InChIInChI=1S/C29H35FN2O6.Na/c1-4-32-25(14-11-22(33)15-23(34)16-26(35)36)27(20-7-9-21(30)10-8-20)18(2)28(32)29(37)31-17-19-5-12-24(38-3)13-6-19;/h5-10,12-13,22-23,33-34H,4,11,14-17H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t22-,23-;/m1./s1
InChIKeyXQEPWVMHZATDHR-OHIDFYLOSA-M
XLogP-0.25
TPSA123.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708541) is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate is CCn1c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c(C)c1C(=O)NCc1ccc(OC)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is XQEPWVMHZATDHR-OHIDFYLOSA-M. The full InChI is InChI=1S/C29H35FN2O6.Na/c1-4-32-25(14-11-22(33)15-23(34)16-26(35)36)27(20-7-9-21(30)10-8-20)18(2)28(32)29(37)31-17-19-5-12-24(38-3)13-6-19;/h5-10,12-13,22-23,33-34H,4,11,14-17H2,1-3H3,(H,31,37)(H,35,36);/q;+1/p-1/t22-,23-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 548.59 g/mol, XLogP of -0.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxyphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).