(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one

C35H43N5O5Si — CID 71514853

IUPAC(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3([C@H](C)O)NC(=O)O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)c1
InChIInChI=1S/C35H43N5O5Si/c1-23(2)25-15-14-16-26(21-25)37-29-30(39-40-36)35(24(3)41)33(7,43)34(29,45-31(42)38-35)22-44-46(32(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,24,29-30,37,41,43H,1,22H2,2-7H3,(H,38,42)/t24-,29-,30-,33-,34+,35-/m0/s1
InChIKeyMSQISZWJKMEDFP-BGDADIAISA-N
MW641.85 g/mol
LogP5.12
Rot. Bonds10

About (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one

(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one (PubChem CID 71514853) has the molecular formula C35H43N5O5Si and a molecular weight of 641.85 g/mol. Its IUPAC name is (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one
PubChem CID71514853
Molecular FormulaC35H43N5O5Si
Molecular Weight641.85 g/mol
Exact Mass641.30
IUPAC Name(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3([C@H](C)O)NC(=O)O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)c1
InChIInChI=1S/C35H43N5O5Si/c1-23(2)25-15-14-16-26(21-25)37-29-30(39-40-36)35(24(3)41)33(7,43)34(29,45-31(42)38-35)22-44-46(32(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,24,29-30,37,41,43H,1,22H2,2-7H3,(H,38,42)/t24-,29-,30-,33-,34+,35-/m0/s1
InChIKeyMSQISZWJKMEDFP-BGDADIAISA-N
XLogP5.12
TPSA148.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.85
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

[(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate
CID 71515056
[(1S,2R,3R,4S,5S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methyl-5-(3-methylanilino)cyclopentyl]carbamic acid
CID 173609030
[(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] N,N-dimethylcarbamate
CID 71514852
(1S)-1-[(1R,2R,3S,4S,5S)-1-amino-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethanol
CID 71515055

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one (CID 71514853) is (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@]3([C@H](C)O)NC(=O)O[C@@]2(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]3(C)O)c1.
What is the InChIKey of (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one?
The InChIKey is MSQISZWJKMEDFP-BGDADIAISA-N. The full InChI is InChI=1S/C35H43N5O5Si/c1-23(2)25-15-14-16-26(21-25)37-29-30(39-40-36)35(24(3)41)33(7,43)34(29,45-31(42)38-35)22-44-46(32(4,5)6,27-17-10-8-11-18-27)28-19-12-9-13-20-28/h8-21,24,29-30,37,41,43H,1,22H2,2-7H3,(H,38,42)/t24-,29-,30-,33-,34+,35-/m0/s1.
What are the key properties of (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one?
(1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one has a molecular weight of 641.85 g/mol, XLogP of 5.12, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,7S,8R)-6-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-8-hydroxy-5-[(1S)-1-hydroxyethyl]-8-methyl-7-(3-prop-1-en-2-ylanilino)-2-oxa-4-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 71514853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).