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

C30H34FN2NaO7 — CID 23708544

IUPACsodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)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(C(=O)OC)cc1.[Na+]
InChIInChI=1S/C30H35FN2O7.Na/c1-4-33-25(14-13-23(34)15-24(35)16-26(36)37)27(20-9-11-22(31)12-10-20)18(2)28(33)29(38)32-17-19-5-7-21(8-6-19)30(39)40-3;/h5-12,23-24,34-35H,4,13-17H2,1-3H3,(H,32,38)(H,36,37);/q;+1/p-1/t23-,24-;/m1./s1
InChIKeyTWOHVCVHWYWPOQ-BNUOYOMZSA-M
MW576.60 g/mol
LogP-0.47
Rot. Bonds13

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

sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 23708544) has the molecular formula C30H34FN2NaO7 and a molecular weight of 576.60 g/mol. Its IUPAC name is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID23708544
Molecular FormulaC30H34FN2NaO7
Molecular Weight576.60 g/mol
Exact Mass576.22
IUPAC Namesodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)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(C(=O)OC)cc1.[Na+]
InChIInChI=1S/C30H35FN2O7.Na/c1-4-33-25(14-13-23(34)15-24(35)16-26(36)37)27(20-9-11-22(31)12-10-20)18(2)28(33)29(38)32-17-19-5-7-21(8-6-19)30(39)40-3;/h5-12,23-24,34-35H,4,13-17H2,1-3H3,(H,32,38)(H,36,37);/q;+1/p-1/t23-,24-;/m1./s1
InChIKeyTWOHVCVHWYWPOQ-BNUOYOMZSA-M
XLogP-0.47
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 23708544) is sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)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-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)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(C(=O)OC)cc1.[Na+].
What is the InChIKey of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is TWOHVCVHWYWPOQ-BNUOYOMZSA-M. The full InChI is InChI=1S/C30H35FN2O7.Na/c1-4-33-25(14-13-23(34)15-24(35)16-26(36)37)27(20-9-11-22(31)12-10-20)18(2)28(33)29(38)32-17-19-5-7-21(8-6-19)30(39)40-3;/h5-12,23-24,34-35H,4,13-17H2,1-3H3,(H,32,38)(H,36,37);/q;+1/p-1/t23-,24-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 576.60 g/mol, XLogP of -0.47, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 23708544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).