(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol

C42H53N5O5Si — CID 71514629

IUPAC(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NCc3ccc(OC)cc3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H53N5O5Si/c1-29(2)32-16-15-17-33(26-32)45-37-38(46-47-43)42(30(3)48,44-27-31-22-24-34(51-8)25-23-31)40(7,49)41(37,50)28-52-53(39(4,5)6,35-18-11-9-12-19-35)36-20-13-10-14-21-36/h9-26,30,37-38,44-45,48-50H,1,27-28H2,2-8H3/t30-,37-,38-,40-,41+,42-/m0/s1
InChIKeyBCWCPRFVPYFZLC-GPXSQZDHSA-N
MW736.00 g/mol
LogP6.17
Rot. Bonds14

About (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol

(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol (PubChem CID 71514629) has the molecular formula C42H53N5O5Si and a molecular weight of 736.00 g/mol. Its IUPAC name is (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol
PubChem CID71514629
Molecular FormulaC42H53N5O5Si
Molecular Weight736.00 g/mol
Exact Mass735.38
IUPAC Name(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NCc3ccc(OC)cc3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H53N5O5Si/c1-29(2)32-16-15-17-33(26-32)45-37-38(46-47-43)42(30(3)48,44-27-31-22-24-34(51-8)25-23-31)40(7,49)41(37,50)28-52-53(39(4,5)6,35-18-11-9-12-19-35)36-20-13-10-14-21-36/h9-26,30,37-38,44-45,48-50H,1,27-28H2,2-8H3/t30-,37-,38-,40-,41+,42-/m0/s1
InChIKeyBCWCPRFVPYFZLC-GPXSQZDHSA-N
XLogP6.17
TPSA151.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.00
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol with MolForge

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Related Compounds

(4S,5R,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-[3-(trifluoromethyl)anilino]-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 162535194
[(1S)-1-[(1R,2R,3S,4S)-1-amino-5-azido-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3-dihydroxy-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535376
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 53310221
[(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
(4S,5R,6S,7S,8S,9R)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-6,8,9-triol
CID 71514390
(4S,5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 71514630
(4S,5R,6S,7S,8S,9R)-7-(3-acetylanilino)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-8,9-dihydroxy-1-[(4-methoxyphenyl)methyl]-4,9-dimethyl-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 71514851
[(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] 4-methoxybenzoate
CID 71515054
(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
(1R,2S,3S,4S,5R)-2-azido-4-[tert-butyl(diphenyl)silyl]oxy-5-methyl-5-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-4-(phenylmethoxymethyl)-3-N-(3-prop-1-en-2-ylphenyl)cyclopentane-1,3-diamine
CID 71515248
N-[(1S,2S,3R,4R,5S)-5-azido-2-[tert-butyl(diphenyl)silyl]oxy-4-isocyanato-3-methyl-3-phenylmethoxy-4-[(1S)-1-phenylmethoxyethyl]-2-(phenylmethoxymethyl)cyclopentyl]-3-prop-1-en-2-ylaniline
CID 71515249
(5R,6S,7S,8S,9R)-6-azido-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-4,9-dimethyl-7-(3-prop-1-en-2-ylanilino)-3-oxa-1-azaspiro[4.4]non-1-ene-8,9-diol
CID 177424749

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol (CID 71514629) is (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NCc3ccc(OC)cc3)([C@H](C)O)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol?
The InChIKey is BCWCPRFVPYFZLC-GPXSQZDHSA-N. The full InChI is InChI=1S/C42H53N5O5Si/c1-29(2)32-16-15-17-33(26-32)45-37-38(46-47-43)42(30(3)48,44-27-31-22-24-34(51-8)25-23-31)40(7,49)41(37,50)28-52-53(39(4,5)6,35-18-11-9-12-19-35)36-20-13-10-14-21-36/h9-26,30,37-38,44-45,48-50H,1,27-28H2,2-8H3/t30-,37-,38-,40-,41+,42-/m0/s1.
What are the key properties of (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol?
(1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol has a molecular weight of 736.00 g/mol, XLogP of 6.17, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5S)-4-azido-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(1S)-1-hydroxyethyl]-3-[(4-methoxyphenyl)methylamino]-2-methyl-5-(3-prop-1-en-2-ylanilino)cyclopentane-1,2-diol is sourced from PubChem (CID 71514629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).