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

C57H66N6O6Si — CID 71511949

IUPAC3-[(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
SMILESCC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C57H66N6O6Si/c1-42(64)47-31-24-32-48(37-47)59-51-52(61-62-58)57(60-53(65)63(7)8,43(2)67-39-45-27-16-10-17-28-45)55(6,68-40-46-29-18-11-19-30-46)56(51,41-66-38-44-25-14-9-15-26-44)69-70(54(3,4)5,49-33-20-12-21-34-49)50-35-22-13-23-36-50/h9-37,43,51-52,59H,38-41H2,1-8H3,(H,60,65)/t43-,51-,52-,55-,56+,57-/m0/s1
InChIKeyPNFHSHLZHQFNTC-ZMAZVUQNSA-N
MW959.28 g/mol
LogP10.49
Rot. Bonds20

About 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

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 (PubChem CID 71511949) has the molecular formula C57H66N6O6Si and a molecular weight of 959.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID71511949
Molecular FormulaC57H66N6O6Si
Molecular Weight959.28 g/mol
Exact Mass958.48
IUPAC Name3-[(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
SMILESCC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C57H66N6O6Si/c1-42(64)47-31-24-32-48(37-47)59-51-52(61-62-58)57(60-53(65)63(7)8,43(2)67-39-45-27-16-10-17-28-45)55(6,68-40-46-29-18-11-19-30-46)56(51,41-66-38-44-25-14-9-15-26-44)69-70(54(3,4)5,49-33-20-12-21-34-49)50-35-22-13-23-36-50/h9-37,43,51-52,59H,38-41H2,1-8H3,(H,60,65)/t43-,51-,52-,55-,56+,57-/m0/s1
InChIKeyPNFHSHLZHQFNTC-ZMAZVUQNSA-N
XLogP10.49
TPSA147.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.28
LogP ≤ 510.49
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[(1R,2R,3S,4S,5S)-4-(3-acetylanilino)-5-azido-3-hydroxy-2-methyl-2-phenylmethoxy-1-[(1S)-1-phenylmethoxyethyl]-3-(phenylmethoxymethyl)cyclopentyl]-1,1-dimethylurea
CID 71511946
[(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-acetylphenyl)amino)-2-((S)-1-((tert-butyldimethylsilyl)oxy)ethyl)-4-(((tert-butyldiphenylsilyl)oxy)methyl)-2-(3,3-dimethylureido)-3,4-dihydroxy-3-methylcyclopentyl)carbamate
CID 102526942
benzyl N-[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-(dimethylcarbamoylamino)-3,4-dihydroxy-2-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-3-methylcyclopentyl]carbamate
CID 102526943
[(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-3-[(1S)-1-hydroxyethyl]-5-(naphthalen-2-ylamino)-2-propan-2-ylcyclopentyl]methyl benzoate
CID 118520188
[(1S,2R,3R,4S,5S)-4-amino-3-(diethylcarbamoylamino)-1,2-dihydroxy-5-(naphthalen-2-ylamino)-3-[(1S)-1-phenylmethoxyethyl]-2-propan-2-ylcyclopentyl]methyl benzoate
CID 118520190
benzyl N-[(1S,2R,3R,4R,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(dimethylcarbamoylamino)-4-ethyl-3,4-dihydroxy-3-methylcyclopentyl]carbamate
CID 160477968
[(1S,2R,3R,4S,5S)-5-(3-acetylanilino)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(dimethylcarbamoylamino)-3,4-dihydroxy-3-methylcyclopentyl]carbamic acid
CID 173642257
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](NC(=O)N(C)C)([C@H](C)OCc3ccccc3)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is PNFHSHLZHQFNTC-ZMAZVUQNSA-N. The full InChI is InChI=1S/C57H66N6O6Si/c1-42(64)47-31-24-32-48(37-47)59-51-52(61-62-58)57(60-53(65)63(7)8,43(2)67-39-45-27-16-10-17-28-45)55(6,68-40-46-29-18-11-19-30-46)56(51,41-66-38-44-25-14-9-15-26-44)69-70(54(3,4)5,49-33-20-12-21-34-49)50-35-22-13-23-36-50/h9-37,43,51-52,59H,38-41H2,1-8H3,(H,60,65)/t43-,51-,52-,55-,56+,57-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 959.28 g/mol, XLogP of 10.49, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71511949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).