[(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

C42H51N5O6Si — CID 53310222

IUPAC[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H51N5O6Si/c1-28(2)31-16-15-17-32(26-31)45-36-37(46-47-44)42(43,29(3)53-38(48)30-22-24-33(51-8)25-23-30)40(7,49)41(36,50)27-52-54(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,45,49-50H,1,27,43H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyNIOCMPVENUWNHF-JIQHPXABSA-N
MW749.99 g/mol
LogP6.20
Rot. Bonds13

About [(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

[(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 (PubChem CID 53310222) has the molecular formula C42H51N5O6Si and a molecular weight of 749.99 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID53310222
Molecular FormulaC42H51N5O6Si
Molecular Weight749.99 g/mol
Exact Mass749.36
IUPAC Name[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C42H51N5O6Si/c1-28(2)31-16-15-17-32(26-31)45-36-37(46-47-44)42(43,29(3)53-38(48)30-22-24-33(51-8)25-23-30)40(7,49)41(36,50)27-52-54(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,45,49-50H,1,27,43H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1
InChIKeyNIOCMPVENUWNHF-JIQHPXABSA-N
XLogP6.20
TPSA172.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.99
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)-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 with MolForge

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Related Compounds

[(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
(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-2,3-dihydroxy-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethyl)anilino]cyclopentyl]ethyl] 4-methoxybenzoate
CID 162535375
[(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
[(1S)-1-[(5S,6S,8R,9R)-7-azido-8-(dimethylcarbamoylamino)-9-hydroxy-2,2,9-trimethyl-6-[3-(trifluoromethyl)anilino]-1,3-dioxaspiro[4.4]nonan-8-yl]ethyl] 4-methoxybenzoate
CID 162535377
(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-[(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
[(1S)-1-[(5S,6S,7S,8R,9R)-7-azido-8-(dimethylcarbamoylamino)-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 53310224
(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
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)c3ccc(OC)cc3)[C@@](C)(O)[C@@]2(O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of [(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?
The InChIKey is NIOCMPVENUWNHF-JIQHPXABSA-N. The full InChI is InChI=1S/C42H51N5O6Si/c1-28(2)31-16-15-17-32(26-31)45-36-37(46-47-44)42(43,29(3)53-38(48)30-22-24-33(51-8)25-23-30)40(7,49)41(36,50)27-52-54(39(4,5)6,34-18-11-9-12-19-34)35-20-13-10-14-21-35/h9-26,29,36-37,45,49-50H,1,27,43H2,2-8H3/t29-,36-,37-,40-,41+,42-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 749.99 g/mol, XLogP of 6.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 53310222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).