(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

C41H42F2N4O10 — CID 118292111

IUPAC(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@H](C)c4ccc5c(c4)OC(F)(F)O5)[C@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C41H42F2N4O10/c1-24(28-11-16-32-33(21-28)56-41(42,43)55-32)45-37(51)47-35(48)31(40(47,36(49)50)22-25-7-12-29(53-5)13-8-25)19-27-17-18-44-34(20-27)46(38(52)57-39(2,3)4)23-26-9-14-30(54-6)15-10-26/h7-18,20-21,24,31H,19,22-23H2,1-6H3,(H,45,51)(H,49,50)/t24-,31+,40+/m1/s1
InChIKeyVZZWVWYBWBFWNU-IVCSPYFYSA-N
MW788.80 g/mol
LogP6.90
Rot. Bonds12

About (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid

(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (PubChem CID 118292111) has the molecular formula C41H42F2N4O10 and a molecular weight of 788.80 g/mol. Its IUPAC name is (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
PubChem CID118292111
Molecular FormulaC41H42F2N4O10
Molecular Weight788.80 g/mol
Exact Mass788.29
IUPAC Name(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@H](C)c4ccc5c(c4)OC(F)(F)O5)[C@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1
InChIInChI=1S/C41H42F2N4O10/c1-24(28-11-16-32-33(21-28)56-41(42,43)55-32)45-37(51)47-35(48)31(40(47,36(49)50)22-25-7-12-29(53-5)13-8-25)19-27-17-18-44-34(20-27)46(38(52)57-39(2,3)4)23-26-9-14-30(54-6)15-10-26/h7-18,20-21,24,31H,19,22-23H2,1-6H3,(H,45,51)(H,49,50)/t24-,31+,40+/m1/s1
InChIKeyVZZWVWYBWBFWNU-IVCSPYFYSA-N
XLogP6.90
TPSA166.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.80
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid (CID 118292111) is (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is COc1ccc(CN(C(=O)OC(C)(C)C)c2cc(C[C@H]3C(=O)N(C(=O)N[C@H](C)c4ccc5c(c4)OC(F)(F)O5)[C@]3(Cc3ccc(OC)cc3)C(=O)O)ccn2)cc1.
What is the InChIKey of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
The InChIKey is VZZWVWYBWBFWNU-IVCSPYFYSA-N. The full InChI is InChI=1S/C41H42F2N4O10/c1-24(28-11-16-32-33(21-28)56-41(42,43)55-32)45-37(51)47-35(48)31(40(47,36(49)50)22-25-7-12-29(53-5)13-8-25)19-27-17-18-44-34(20-27)46(38(52)57-39(2,3)4)23-26-9-14-30(54-6)15-10-26/h7-18,20-21,24,31H,19,22-23H2,1-6H3,(H,45,51)(H,49,50)/t24-,31+,40+/m1/s1.
What are the key properties of (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid has a molecular weight of 788.80 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-2-[(4-methoxyphenyl)methyl]-3-[[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 118292111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).