[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] 2-fluorobenzoate

C33H33FN2O10 — CID 59653381

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] 2-fluorobenzoate
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)c1ccccc1F
InChIInChI=1S/C33H33FN2O10/c1-18(2)30(38)45-27-19(3)44-33(41)24(17-43-31(39)22(27)16-20-10-6-5-7-11-20)36-29(37)26-28(25(42-4)14-15-35-26)46-32(40)21-12-8-9-13-23(21)34/h5-15,18-19,22,24,27H,16-17H2,1-4H3,(H,36,37)/t19-,22+,24-,27-/m0/s1
InChIKeyPURLCGYWZDIJTF-XYRMJDTLSA-N
MW636.63 g/mol
LogP3.46
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] 2-fluorobenzoate

[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] 2-fluorobenzoate (PubChem CID 59653381) has the molecular formula C33H33FN2O10 and a molecular weight of 636.63 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] 2-fluorobenzoate.

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] 2-fluorobenzoate
PubChem CID59653381
Molecular FormulaC33H33FN2O10
Molecular Weight636.63 g/mol
Exact Mass636.21
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] 2-fluorobenzoate
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)c1ccccc1F
InChIInChI=1S/C33H33FN2O10/c1-18(2)30(38)45-27-19(3)44-33(41)24(17-43-31(39)22(27)16-20-10-6-5-7-11-20)36-29(37)26-28(25(42-4)14-15-35-26)46-32(40)21-12-8-9-13-23(21)34/h5-15,18-19,22,24,27H,16-17H2,1-4H3,(H,36,37)/t19-,22+,24-,27-/m0/s1
InChIKeyPURLCGYWZDIJTF-XYRMJDTLSA-N
XLogP3.46
TPSA156.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.63
LogP ≤ 53.46
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] 2-fluorobenzoate 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] 2-fluorobenzoate?
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] 2-fluorobenzoate (CID 59653381) 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] 2-fluorobenzoate.
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] 2-fluorobenzoate?
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] 2-fluorobenzoate 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)c1ccccc1F.
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] 2-fluorobenzoate?
The InChIKey is PURLCGYWZDIJTF-XYRMJDTLSA-N. The full InChI is InChI=1S/C33H33FN2O10/c1-18(2)30(38)45-27-19(3)44-33(41)24(17-43-31(39)22(27)16-20-10-6-5-7-11-20)36-29(37)26-28(25(42-4)14-15-35-26)46-32(40)21-12-8-9-13-23(21)34/h5-15,18-19,22,24,27H,16-17H2,1-4H3,(H,36,37)/t19-,22+,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] 2-fluorobenzoate?
[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] 2-fluorobenzoate has a molecular weight of 636.63 g/mol, XLogP of 3.46, 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] 2-fluorobenzoate is sourced from PubChem (CID 59653381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).