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

C33H34Cl2N2O10 — CID 163602184

IUPAC[2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate
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)c1c(Cl)cccc1Cl
InChIInChI=1S/C33H34Cl2N2O10/c1-17(2)30(39)46-27-18(3)45-32(41)23(16-44-31(40)20(27)15-19-9-6-5-7-10-19)37-29(38)26-28(24(43-4)13-14-36-26)47-33(42)25-21(34)11-8-12-22(25)35/h5-14,17-18,20,23,27,29,37-38H,15-16H2,1-4H3/t18-,20+,23-,27-,29?/m0/s1
InChIKeyGYPIHDCNFZHQKH-NFIKULHISA-N
MW689.55 g/mol
LogP4.48
Rot. Bonds10

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

[2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate (PubChem CID 163602184) has the molecular formula C33H34Cl2N2O10 and a molecular weight of 689.55 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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate
PubChem CID163602184
Molecular FormulaC33H34Cl2N2O10
Molecular Weight689.55 g/mol
Exact Mass688.16
IUPAC Name[2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate
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)c1c(Cl)cccc1Cl
InChIInChI=1S/C33H34Cl2N2O10/c1-17(2)30(39)46-27-18(3)45-32(41)23(16-44-31(40)20(27)15-19-9-6-5-7-10-19)37-29(38)26-28(24(43-4)13-14-36-26)47-33(42)25-21(34)11-8-12-22(25)35/h5-14,17-18,20,23,27,29,37-38H,15-16H2,1-4H3/t18-,20+,23-,27-,29?/m0/s1
InChIKeyGYPIHDCNFZHQKH-NFIKULHISA-N
XLogP4.48
TPSA159.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
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'}

Analyze [2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate 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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate?
The IUPAC name of [2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate (CID 163602184) is [2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate.
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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate?
The canonical SMILES for [2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate 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)c1c(Cl)cccc1Cl.
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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate?
The InChIKey is GYPIHDCNFZHQKH-NFIKULHISA-N. The full InChI is InChI=1S/C33H34Cl2N2O10/c1-17(2)30(39)46-27-18(3)45-32(41)23(16-44-31(40)20(27)15-19-9-6-5-7-10-19)37-29(38)26-28(24(43-4)13-14-36-26)47-33(42)25-21(34)11-8-12-22(25)35/h5-14,17-18,20,23,27,29,37-38H,15-16H2,1-4H3/t18-,20+,23-,27-,29?/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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate?
[2-[[[(3S,7R,8R,9S)-7-benzyl-9-methyl-8-(2-methylpropanoyloxy)-2,6-dioxo-1,5-dioxonan-3-yl]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate has a molecular weight of 689.55 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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]amino]-hydroxymethyl]-4-methoxy-3-pyridinyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 163602184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).