1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C30H40F2N2O6 — CID 167096076

IUPAC1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOC1=C(C)C([C@@H](C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)=CC(OC)C1(C)C1CC1
InChIInChI=1S/C30H40F2N2O6/c1-19-23(15-24(38-4)28(3,22-11-12-22)25(19)39-5)20(2)34(13-14-40-16-21-9-7-6-8-10-21)27(37)33-29(26(35)36)17-30(31,32)18-29/h6-10,15,20,22,24H,11-14,16-18H2,1-5H3,(H,33,37)(H,35,36)/t20-,24?,28?/m1/s1
InChIKeyBLNSEZCVTSXSAT-ZBYNABTRSA-N
MW562.65 g/mol
LogP5.15
Rot. Bonds12

About 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 167096076) has the molecular formula C30H40F2N2O6 and a molecular weight of 562.65 g/mol. Its IUPAC name is 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID167096076
Molecular FormulaC30H40F2N2O6
Molecular Weight562.65 g/mol
Exact Mass562.29
IUPAC Name1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCOC1=C(C)C([C@@H](C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)=CC(OC)C1(C)C1CC1
InChIInChI=1S/C30H40F2N2O6/c1-19-23(15-24(38-4)28(3,22-11-12-22)25(19)39-5)20(2)34(13-14-40-16-21-9-7-6-8-10-21)27(37)33-29(26(35)36)17-30(31,32)18-29/h6-10,15,20,22,24H,11-14,16-18H2,1-5H3,(H,33,37)(H,35,36)/t20-,24?,28?/m1/s1
InChIKeyBLNSEZCVTSXSAT-ZBYNABTRSA-N
XLogP5.15
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 167096076) is 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is COC1=C(C)C([C@@H](C)N(CCOCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)=CC(OC)C1(C)C1CC1.
What is the InChIKey of 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is BLNSEZCVTSXSAT-ZBYNABTRSA-N. The full InChI is InChI=1S/C30H40F2N2O6/c1-19-23(15-24(38-4)28(3,22-11-12-22)25(19)39-5)20(2)34(13-14-40-16-21-9-7-6-8-10-21)27(37)33-29(26(35)36)17-30(31,32)18-29/h6-10,15,20,22,24H,11-14,16-18H2,1-5H3,(H,33,37)(H,35,36)/t20-,24?,28?/m1/s1.
What are the key properties of 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 562.65 g/mol, XLogP of 5.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(4-cyclopropyl-3,5-dimethoxy-4,6-dimethylcyclohexa-1,5-dien-1-yl)ethyl]-(2-phenylmethoxyethyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 167096076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).