[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate

C33H32F2N2O10 — CID 59653410

IUPAC[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C33H32F2N2O10/c1-17(2)30(39)46-27-18(3)45-33(42)24(16-44-32(41)21(27)14-19-8-6-5-7-9-19)37-29(38)26-28(25(43-4)12-13-36-26)47-31(40)20-10-11-22(34)23(35)15-20/h5-13,15,17-18,21,24,27H,14,16H2,1-4H3,(H,37,38)/t18-,21+,24-,27-/m0/s1
InChIKeySIFYYCKYVBPKLO-FOLRVHCUSA-N
MW654.62 g/mol
LogP3.60
Rot. Bonds9

About [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate

[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate (PubChem CID 59653410) has the molecular formula C33H32F2N2O10 and a molecular weight of 654.62 g/mol. Its IUPAC name is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate
PubChem CID59653410
Molecular FormulaC33H32F2N2O10
Molecular Weight654.62 g/mol
Exact Mass654.20
IUPAC Name[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate
SMILESCOc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C33H32F2N2O10/c1-17(2)30(39)46-27-18(3)45-33(42)24(16-44-32(41)21(27)14-19-8-6-5-7-9-19)37-29(38)26-28(25(43-4)12-13-36-26)47-31(40)20-10-11-22(34)23(35)15-20/h5-13,15,17-18,21,24,27H,14,16H2,1-4H3,(H,37,38)/t18-,21+,24-,27-/m0/s1
InChIKeySIFYYCKYVBPKLO-FOLRVHCUSA-N
XLogP3.60
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate?
The IUPAC name of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate (CID 59653410) is [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate.
What is the SMILES notation for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate?
The canonical SMILES for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate is COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate?
The InChIKey is SIFYYCKYVBPKLO-FOLRVHCUSA-N. The full InChI is InChI=1S/C33H32F2N2O10/c1-17(2)30(39)46-27-18(3)45-33(42)24(16-44-32(41)21(27)14-19-8-6-5-7-9-19)37-29(38)26-28(25(43-4)12-13-36-26)47-31(40)20-10-11-22(34)23(35)15-20/h5-13,15,17-18,21,24,27H,14,16H2,1-4H3,(H,37,38)/t18-,21+,24-,27-/m0/s1.
What are the key properties of [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate?
[2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate has a molecular weight of 654.62 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl] 3,4-difluorobenzoate is sourced from PubChem (CID 59653410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).