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

C30H34FN2O7- — CID 91895923

IUPAC(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
InChIInChI=1S/C30H35FN2O7/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)/p-1/t23-,24-/m1/s1
InChIKeyPQMAYIKJNUIXMQ-DNQXCXABSA-M
MW553.61 g/mol
LogP2.52
Rot. Bonds13

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

(3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (PubChem CID 91895923) has the molecular formula C30H34FN2O7- and a molecular weight of 553.61 g/mol. Its IUPAC name is (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Name(3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate
PubChem CID91895923
Molecular FormulaC30H34FN2O7-
Molecular Weight553.61 g/mol
Exact Mass553.24
IUPAC Name(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
InChIInChI=1S/C30H35FN2O7/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)/p-1/t23-,24-/m1/s1
InChIKeyPQMAYIKJNUIXMQ-DNQXCXABSA-M
XLogP2.52
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid
CID 11354255
sodium (E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 158922725
sodium;(3S,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-methylphenyl)methylcarbamoyl]-1-propan-2-ylpyrrol-2-yl]-5-hydroxy-3-methylheptanoate;sulfur dioxide
CID 159427150
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932245
(3R,5R)-7-[5-cyclopropyl-2-(4-fluorophenyl)-4-[(4-methylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 91932242
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-[[4-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 68796987
sodium (E,3R,5S)-7-[3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 159824944
(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 44629670
sodium (3R,5R)-7-[2-(4-fluorophenyl)-5-methyl-4-[(4-sulfamoylphenyl)methylcarbamoyl]imidazol-1-yl]-3,5-dihydroxyheptanoate
CID 58773118
sodium;7-[3,4-bis(4-fluorophenyl)-5-[(5-methoxycarbonyl-2-pyridinyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyheptanoic acid;hydride
CID 173183659
(3R,5R)-7-[2-(4-fluorophenyl)-5-[[3-(methoxymethyl)phenyl]methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyheptanoate
CID 59832050
(3R,5R)-7-[7-benzyl-3-(4-fluorophenyl)-8-oxo-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
CID 91935963

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate (CID 91895923) is (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 (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for (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.
What is the InChIKey of (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
The InChIKey is PQMAYIKJNUIXMQ-DNQXCXABSA-M. The full InChI is InChI=1S/C30H35FN2O7/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)/p-1/t23-,24-/m1/s1.
What are the key properties of (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate?
(3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate has a molecular weight of 553.61 g/mol, XLogP of 2.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-7-[1-ethyl-3-(4-fluorophenyl)-5-[(4-methoxycarbonylphenyl)methylcarbamoyl]-4-methylpyrrol-2-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 91895923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).