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

C56H61N5O5Si — CID 71515249

IUPACN-[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N=C=O)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C56H61N5O5Si/c1-42(2)47-30-23-31-48(36-47)59-51-52(60-61-57)56(58-41-62,43(3)64-38-45-26-15-9-16-27-45)54(7,65-39-46-28-17-10-18-29-46)55(51,40-63-37-44-24-13-8-14-25-44)66-67(53(4,5)6,49-32-19-11-20-33-49)50-34-21-12-22-35-50/h8-36,43,51-52,59H,1,37-40H2,2-7H3/t43-,51-,52-,54-,55+,56-/m0/s1
InChIKeyYDKHLHGAMQNWLF-SECHCUPKSA-N
MW912.22 g/mol
LogP11.38
Rot. Bonds20

About 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

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 (PubChem CID 71515249) has the molecular formula C56H61N5O5Si and a molecular weight of 912.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID71515249
Molecular FormulaC56H61N5O5Si
Molecular Weight912.22 g/mol
Exact Mass911.44
IUPAC NameN-[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N=C=O)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C56H61N5O5Si/c1-42(2)47-30-23-31-48(36-47)59-51-52(60-61-57)56(58-41-62,43(3)64-38-45-26-15-9-16-27-45)54(7,65-39-46-28-17-10-18-29-46)55(51,40-63-37-44-24-13-8-14-25-44)66-67(53(4,5)6,49-32-19-11-20-33-49)50-34-21-12-22-35-50/h8-36,43,51-52,59H,1,37-40H2,2-7H3/t43-,51-,52-,54-,55+,56-/m0/s1
InChIKeyYDKHLHGAMQNWLF-SECHCUPKSA-N
XLogP11.38
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.22
LogP ≤ 511.38
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}

Analyze 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 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
Benzyl ((1S,2R,3R,4S,5S)-5-((3-metylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 131744483
(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
3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
CID 71511949
(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
[(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
(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
3-[(1R,2R,3S,4S,5S)-5-azido-3-[tert-butyl(diphenyl)silyl]oxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]-1,1-dimethylurea
CID 71515250
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N=C=O)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is YDKHLHGAMQNWLF-SECHCUPKSA-N. The full InChI is InChI=1S/C56H61N5O5Si/c1-42(2)47-30-23-31-48(36-47)59-51-52(60-61-57)56(58-41-62,43(3)64-38-45-26-15-9-16-27-45)54(7,65-39-46-28-17-10-18-29-46)55(51,40-63-37-44-24-13-8-14-25-44)66-67(53(4,5)6,49-32-19-11-20-33-49)50-34-21-12-22-35-50/h8-36,43,51-52,59H,1,37-40H2,2-7H3/t43-,51-,52-,54-,55+,56-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 912.22 g/mol, XLogP of 11.38, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71515249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).