4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid

C32H42F2N2O7 — CID 176799153

IUPAC4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCOCC2)cc(OCC)c1C1(O)CC1
InChIInChI=1S/C32H42F2N2O7/c1-4-42-25-20-23(21-26(43-5-2)27(25)31(40)13-14-31)22(3)36(17-9-12-32(33,34)24-10-7-6-8-11-24)29(39)35-30(28(37)38)15-18-41-19-16-30/h6-8,10-11,20-22,40H,4-5,9,12-19H2,1-3H3,(H,35,39)(H,37,38)/t22-/m1/s1
InChIKeyGZCGANPGMPTZCT-JOCHJYFZSA-N
MW604.69 g/mol
LogP5.74
Rot. Bonds14

About 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid

4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid (PubChem CID 176799153) has the molecular formula C32H42F2N2O7 and a molecular weight of 604.69 g/mol. Its IUPAC name is 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid
PubChem CID176799153
Molecular FormulaC32H42F2N2O7
Molecular Weight604.69 g/mol
Exact Mass604.30
IUPAC Name4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid
SMILESCCOc1cc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCOCC2)cc(OCC)c1C1(O)CC1
InChIInChI=1S/C32H42F2N2O7/c1-4-42-25-20-23(21-26(43-5-2)27(25)31(40)13-14-31)22(3)36(17-9-12-32(33,34)24-10-7-6-8-11-24)29(39)35-30(28(37)38)15-18-41-19-16-30/h6-8,10-11,20-22,40H,4-5,9,12-19H2,1-3H3,(H,35,39)(H,37,38)/t22-/m1/s1
InChIKeyGZCGANPGMPTZCT-JOCHJYFZSA-N
XLogP5.74
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid (CID 176799153) is 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid is CCOc1cc([C@@H](C)N(CCCC(F)(F)c2ccccc2)C(=O)NC2(C(=O)O)CCOCC2)cc(OCC)c1C1(O)CC1.
What is the InChIKey of 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid?
The InChIKey is GZCGANPGMPTZCT-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H42F2N2O7/c1-4-42-25-20-23(21-26(43-5-2)27(25)31(40)13-14-31)22(3)36(17-9-12-32(33,34)24-10-7-6-8-11-24)29(39)35-30(28(37)38)15-18-41-19-16-30/h6-8,10-11,20-22,40H,4-5,9,12-19H2,1-3H3,(H,35,39)(H,37,38)/t22-/m1/s1.
What are the key properties of 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid?
4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid has a molecular weight of 604.69 g/mol, XLogP of 5.74, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-[3,5-diethoxy-4-(1-hydroxycyclopropyl)phenyl]ethyl]-(4,4-difluoro-4-phenylbutyl)carbamoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 176799153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).