[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate

C54H71N5O7 — CID 123532272

IUPAC[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCc3ccccc3)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C54H71N5O7/c1-34-45-29-41(54(45,3)4)30-46(34)56-53(63)50-49(35(2)65-48(61)24-23-36-17-12-10-13-18-36)47(33-60)66-59(50)31-38-21-16-22-44(51(38)64-9)39-26-40(28-43(27-39)58(7)8)52(62)55-42(32-57(5)6)25-37-19-14-11-15-20-37/h10-22,26-28,34-35,41-42,45-47,49-50,60H,23-25,29-33H2,1-9H3,(H,55,62)(H,56,63)/t34-,35-,41+,42-,45-,46-,47-,49+,50-/m0/s1
InChIKeyWFYFCIRGKMRJHF-BVLMBHCBSA-N
MW902.19 g/mol
LogP7.18
Rot. Bonds19

About [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate

[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate (PubChem CID 123532272) has the molecular formula C54H71N5O7 and a molecular weight of 902.19 g/mol. Its IUPAC name is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate
PubChem CID123532272
Molecular FormulaC54H71N5O7
Molecular Weight902.19 g/mol
Exact Mass901.54
IUPAC Name[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCc3ccccc3)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1
InChIInChI=1S/C54H71N5O7/c1-34-45-29-41(54(45,3)4)30-46(34)56-53(63)50-49(35(2)65-48(61)24-23-36-17-12-10-13-18-36)47(33-60)66-59(50)31-38-21-16-22-44(51(38)64-9)39-26-40(28-43(27-39)58(7)8)52(62)55-42(32-57(5)6)25-37-19-14-11-15-20-37/h10-22,26-28,34-35,41-42,45-47,49-50,60H,23-25,29-33H2,1-9H3,(H,55,62)(H,56,63)/t34-,35-,41+,42-,45-,46-,47-,49+,50-/m0/s1
InChIKeyWFYFCIRGKMRJHF-BVLMBHCBSA-N
XLogP7.18
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.19
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate?
The IUPAC name of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate (CID 123532272) is [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate.
What is the SMILES notation for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate?
The canonical SMILES for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)OC(=O)CCc3ccccc3)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)CN(C)C)cc(N(C)C)c1.
What is the InChIKey of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate?
The InChIKey is WFYFCIRGKMRJHF-BVLMBHCBSA-N. The full InChI is InChI=1S/C54H71N5O7/c1-34-45-29-41(54(45,3)4)30-46(34)56-53(63)50-49(35(2)65-48(61)24-23-36-17-12-10-13-18-36)47(33-60)66-59(50)31-38-21-16-22-44(51(38)64-9)39-26-40(28-43(27-39)58(7)8)52(62)55-42(32-57(5)6)25-37-19-14-11-15-20-37/h10-22,26-28,34-35,41-42,45-47,49-50,60H,23-25,29-33H2,1-9H3,(H,55,62)(H,56,63)/t34-,35-,41+,42-,45-,46-,47-,49+,50-/m0/s1.
What are the key properties of [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate?
[(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate has a molecular weight of 902.19 g/mol, XLogP of 7.18, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-4-yl]ethyl] 3-phenylpropanoate is sourced from PubChem (CID 123532272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).