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

C32H38N2O11 — CID 145116653

IUPAC[2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)/N=C/C2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H38N2O11/c1-18(2)29(36)43-17-42-27-24(40-6)12-13-33-25(27)28(35)34-15-22-16-41-32(39)23(14-21-10-8-7-9-11-21)26(20(5)44-31(22)38)45-30(37)19(3)4/h7-13,15,18-20,22-23,26H,14,16-17H2,1-6H3/b34-15+/t20-,22?,23+,26-/m0/s1
InChIKeyBHIARXAUYZLSLA-GQHXEORFSA-N
MW626.66 g/mol
LogP3.37
Rot. Bonds11

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

[2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (PubChem CID 145116653) has the molecular formula C32H38N2O11 and a molecular weight of 626.66 g/mol. Its IUPAC name is [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
PubChem CID145116653
Molecular FormulaC32H38N2O11
Molecular Weight626.66 g/mol
Exact Mass626.25
IUPAC Name[2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
SMILESCOc1ccnc(C(=O)/N=C/C2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C
InChIInChI=1S/C32H38N2O11/c1-18(2)29(36)43-17-42-27-24(40-6)12-13-33-25(27)28(35)34-15-22-16-41-32(39)23(14-21-10-8-7-9-11-21)26(20(5)44-31(22)38)45-30(37)19(3)4/h7-13,15,18-20,22-23,26H,14,16-17H2,1-6H3/b34-15+/t20-,22?,23+,26-/m0/s1
InChIKeyBHIARXAUYZLSLA-GQHXEORFSA-N
XLogP3.37
TPSA165.98 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

[2-[[(3S,7R,8S,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]carbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 169451423
[8-benzyl-3-[[4-methoxy-3-(3-methoxypropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761399
[8-benzyl-3-[[3-(ethoxycarbonyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761379
[8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 20761406
[(3S,6S,7R)-8-benzyl-3-[[4-methoxy-3-(propoxycarbonyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 146594352
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(2-phenylacetyl)oxypyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653333
[(3S,6S,7R,8R)-8-benzyl-3-[[4-methoxy-3-(phenylsulfanylmethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59989555
2-[(3R)-8-benzyl-3-[[4-methoxy-3-(2-methylpropanoyloxymethoxy)pyridine-2-carbonyl]amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl]-2-methylpropanoic acid
CID 175446229
[(3S,6S,7R,8R)-8-benzyl-3-[(4-methoxy-3-phenylmethoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59653443
[2-[2-[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]acetyl]-4-ethyl-3-pyridinyl]oxymethyl 2-methylpropanoate
CID 159800333
[(6S,8R)-8-benzyl-3-[(4-methoxy-3-prop-2-enoxycarbonyloxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 59879380
[(3S,6S,8R)-3-[[3-(1-acetyloxyethoxy)-4-methoxypyridine-2-carbonyl]amino]-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 146594582

Frequently Asked Questions

What is the IUPAC name of [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate (CID 145116653) is [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is COc1ccnc(C(=O)/N=C/C2COC(=O)[C@H](Cc3ccccc3)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1OCOC(=O)C(C)C.
What is the InChIKey of [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
The InChIKey is BHIARXAUYZLSLA-GQHXEORFSA-N. The full InChI is InChI=1S/C32H38N2O11/c1-18(2)29(36)43-17-42-27-24(40-6)12-13-33-25(27)28(35)34-15-22-16-41-32(39)23(14-21-10-8-7-9-11-21)26(20(5)44-31(22)38)45-30(37)19(3)4/h7-13,15,18-20,22-23,26H,14,16-17H2,1-6H3/b34-15+/t20-,22?,23+,26-/m0/s1.
What are the key properties of [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate?
[2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate has a molecular weight of 626.66 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]methylidenecarbamoyl]-4-methoxy-3-pyridinyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 145116653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).