1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

C30H38F2N2O5 — CID 176799276

IUPAC1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CC/C=C(\C)c2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C30H38F2N2O5/c1-6-38-25-16-24(17-26(21(25)4)39-7-2)22(5)34(15-11-12-20(3)23-13-9-8-10-14-23)28(37)33-29(27(35)36)18-30(31,32)19-29/h8-10,12-14,16-17,22H,6-7,11,15,18-19H2,1-5H3,(H,33,37)(H,35,36)/b20-12+/t22-/m1/s1
InChIKeyNFILHWHEGVXXQF-FNUHDPNESA-N
MW544.64 g/mol
LogP6.61
Rot. Bonds12

About 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid

1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (PubChem CID 176799276) has the molecular formula C30H38F2N2O5 and a molecular weight of 544.64 g/mol. Its IUPAC name is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
PubChem CID176799276
Molecular FormulaC30H38F2N2O5
Molecular Weight544.64 g/mol
Exact Mass544.27
IUPAC Name1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CC/C=C(\C)c2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C
InChIInChI=1S/C30H38F2N2O5/c1-6-38-25-16-24(17-26(21(25)4)39-7-2)22(5)34(15-11-12-20(3)23-13-9-8-10-14-23)28(37)33-29(27(35)36)18-30(31,32)19-29/h8-10,12-14,16-17,22H,6-7,11,15,18-19H2,1-5H3,(H,33,37)(H,35,36)/b20-12+/t22-/m1/s1
InChIKeyNFILHWHEGVXXQF-FNUHDPNESA-N
XLogP6.61
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 175207867
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(3-pyridin-2-ylpropyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799318
1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-[3-(4-fluorophenoxy)propyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799151
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-phenylpentyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175219853
1-[[[(1R)-1-(3,5-dimethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 176799166
methyl 1-[[1-(3,5-diethoxy-4-methylphenyl)ethyl-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 175217370
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-pyridin-4-ylbut-3-ynyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 155595733
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]amino]-3-propan-2-yloxycyclobutane-1-carboxylic acid
CID 176799236
1-[[[(1R)-1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3-ethoxycyclobutane-1-carboxylic acid
CID 155595697
methyl 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-(4-phenylbutyl)carbamoyl]-methylamino]-3,3-difluorocyclobutane-1-carboxylate
CID 163212597
methyl 1-[[1-(4-acetyl-2-chloro-3,5-diethoxyphenyl)ethyl-[2-[(1S)-1-phenylethoxy]ethyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylate
CID 176799373
1-[[1-[3,5-diethoxy-2-ethyl-4-(1-hydroxyethyl)phenyl]ethyl-(4-phenylbutyl)carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid
CID 167096069

Frequently Asked Questions

What is the IUPAC name of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid (CID 176799276) is 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is CCOc1cc([C@@H](C)N(CC/C=C(\C)c2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OCC)c1C.
What is the InChIKey of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
The InChIKey is NFILHWHEGVXXQF-FNUHDPNESA-N. The full InChI is InChI=1S/C30H38F2N2O5/c1-6-38-25-16-24(17-26(21(25)4)39-7-2)22(5)34(15-11-12-20(3)23-13-9-8-10-14-23)28(37)33-29(27(35)36)18-30(31,32)19-29/h8-10,12-14,16-17,22H,6-7,11,15,18-19H2,1-5H3,(H,33,37)(H,35,36)/b20-12+/t22-/m1/s1.
What are the key properties of 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid?
1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(1R)-1-(3,5-diethoxy-4-methylphenyl)ethyl]-[(E)-4-phenylpent-3-enyl]carbamoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid is sourced from PubChem (CID 176799276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).