4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

C29H41FN2O8 — CID 167398367

IUPAC4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@H]1C[C@H](OC)CC1C(=O)NCC1(C)CCC1
InChIInChI=1S/C29H41FN2O8/c1-28(7-4-8-28)15-31-25(34)19-11-18(38-2)12-22(19)32-26(35)20-13-24(21(30)14-23(20)39-3)40-17-5-9-29(16-33,10-6-17)27(36)37/h13-14,17-19,22,33H,4-12,15-16H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t17?,18-,19?,22+,29?/m1/s1
InChIKeyZWVOOFZFCHZUCO-LLLCKSNDSA-N
MW564.65 g/mol
LogP3.05
Rot. Bonds11

About 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid

4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 167398367) has the molecular formula C29H41FN2O8 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
PubChem CID167398367
Molecular FormulaC29H41FN2O8
Molecular Weight564.65 g/mol
Exact Mass564.28
IUPAC Name4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@H]1C[C@H](OC)CC1C(=O)NCC1(C)CCC1
InChIInChI=1S/C29H41FN2O8/c1-28(7-4-8-28)15-31-25(34)19-11-18(38-2)12-22(19)32-26(35)20-13-24(21(30)14-23(20)39-3)40-17-5-9-29(16-33,10-6-17)27(36)37/h13-14,17-19,22,33H,4-12,15-16H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t17?,18-,19?,22+,29?/m1/s1
InChIKeyZWVOOFZFCHZUCO-LLLCKSNDSA-N
XLogP3.05
TPSA143.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]oxolan-3-yl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid
CID 167398508
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 170365866
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
4-[2-chloro-4-methoxy-5-[[(1R,2S,3R)-3-methyl-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclohexyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 174072705
4-[2-fluoro-4-methoxy-5-[[4-[(1-methylcyclobutyl)methylcarbamoyl]-3-pyridinyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395304
4-fluoro-5-[4-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-methoxybenzamide
CID 167110965
3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide
CID 167110652

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid (CID 167398367) is 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is COc1cc(F)c(OC2CCC(CO)(C(=O)O)CC2)cc1C(=O)N[C@H]1C[C@H](OC)CC1C(=O)NCC1(C)CCC1.
What is the InChIKey of 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZWVOOFZFCHZUCO-LLLCKSNDSA-N. The full InChI is InChI=1S/C29H41FN2O8/c1-28(7-4-8-28)15-31-25(34)19-11-18(38-2)12-22(19)32-26(35)20-13-24(21(30)14-23(20)39-3)40-17-5-9-29(16-33,10-6-17)27(36)37/h13-14,17-19,22,33H,4-12,15-16H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t17?,18-,19?,22+,29?/m1/s1.
What are the key properties of 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid?
4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 564.65 g/mol, XLogP of 3.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-methoxy-5-[[(1S,4R)-4-methoxy-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclopentyl]carbamoyl]phenoxy]-1-(hydroxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167398367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).