[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate

C32H32BrN5O7 — CID 139092438

IUPAC[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate
SMILESCOc1ccc(C2=N[C@@]3([C@H](N=[N+]=[N-])[C@@H](Nc4cccc(C(C)=O)c4)[C@@](O)(COC(=O)c4ccc(Br)cc4)[C@@]3(C)O)[C@@H](C)O2)cc1
InChIInChI=1S/C32H32BrN5O7/c1-18(39)22-6-5-7-24(16-22)35-26-27(37-38-34)32(19(2)45-28(36-32)20-10-14-25(43-4)15-11-20)30(3,41)31(26,42)17-44-29(40)21-8-12-23(33)13-9-21/h5-16,19,26-27,35,41-42H,17H2,1-4H3/t19-,26-,27-,30-,31+,32-/m1/s1
InChIKeyXWMRPLNSGVZIHJ-PARWYMDRSA-N
MW678.54 g/mol
LogP5.08
Rot. Bonds9

About [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate

[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate (PubChem CID 139092438) has the molecular formula C32H32BrN5O7 and a molecular weight of 678.54 g/mol. Its IUPAC name is [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate
PubChem CID139092438
Molecular FormulaC32H32BrN5O7
Molecular Weight678.54 g/mol
Exact Mass677.15
IUPAC Name[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate
SMILESCOc1ccc(C2=N[C@@]3([C@H](N=[N+]=[N-])[C@@H](Nc4cccc(C(C)=O)c4)[C@@](O)(COC(=O)c4ccc(Br)cc4)[C@@]3(C)O)[C@@H](C)O2)cc1
InChIInChI=1S/C32H32BrN5O7/c1-18(39)22-6-5-7-24(16-22)35-26-27(37-38-34)32(19(2)45-28(36-32)20-10-14-25(43-4)15-11-20)30(3,41)31(26,42)17-44-29(40)21-8-12-23(33)13-9-21/h5-16,19,26-27,35,41-42H,17H2,1-4H3/t19-,26-,27-,30-,31+,32-/m1/s1
InChIKeyXWMRPLNSGVZIHJ-PARWYMDRSA-N
XLogP5.08
TPSA175.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.54
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate with MolForge

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Related Compounds

[(1S)-1-[(1R,2R,3S,4S)-1-amino-5-azido-2,3-dihydroxy-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535375
[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] 4-methoxybenzoate
CID 53310222
[(1S)-1-[(5S,6S,7S,8R,9R)-8-amino-7-azido-9-hydroxy-2,2,9-trimethyl-6-(3-prop-1-en-2-ylanilino)-1,3-dioxaspiro[4.4]nonan-8-yl]ethyl] 4-methoxybenzoate
CID 53310223

Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate?
The IUPAC name of [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate (CID 139092438) is [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate is COc1ccc(C2=N[C@@]3([C@H](N=[N+]=[N-])[C@@H](Nc4cccc(C(C)=O)c4)[C@@](O)(COC(=O)c4ccc(Br)cc4)[C@@]3(C)O)[C@@H](C)O2)cc1.
What is the InChIKey of [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate?
The InChIKey is XWMRPLNSGVZIHJ-PARWYMDRSA-N. The full InChI is InChI=1S/C32H32BrN5O7/c1-18(39)22-6-5-7-24(16-22)35-26-27(37-38-34)32(19(2)45-28(36-32)20-10-14-25(43-4)15-11-20)30(3,41)31(26,42)17-44-29(40)21-8-12-23(33)13-9-21/h5-16,19,26-27,35,41-42H,17H2,1-4H3/t19-,26-,27-,30-,31+,32-/m1/s1.
What are the key properties of [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate?
[(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate has a molecular weight of 678.54 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6R,7R,8R,9S)-7-(3-acetylanilino)-6-azido-8,9-dihydroxy-2-(4-methoxyphenyl)-4,9-dimethyl-3-oxa-1-azaspiro[4.4]non-1-en-8-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 139092438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).