[(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

C51H62N6O5Si — CID 71515056

IUPAC[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)N(C)C)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C51H62N6O5Si/c1-37(2)41-27-22-28-42(33-41)54-45-46(55-56-53)51(52,38(3)61-47(58)57(8)9)49(7,60-35-40-25-16-11-17-26-40)50(45,36-59-34-39-23-14-10-15-24-39)62-63(48(4,5)6,43-29-18-12-19-30-43)44-31-20-13-21-32-44/h10-33,38,45-46,54H,1,34-36,52H2,2-9H3/t38-,45-,46-,49-,50+,51-/m0/s1
InChIKeyKLSMYQLFPBGBPN-LUHABGBBSA-N
MW867.18 g/mol
LogP9.48
Rot. Bonds17

About [(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

[(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 (PubChem CID 71515056) has the molecular formula C51H62N6O5Si and a molecular weight of 867.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71515056
Molecular FormulaC51H62N6O5Si
Molecular Weight867.18 g/mol
Exact Mass866.46
IUPAC Name[(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
SMILESC=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)N(C)C)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C51H62N6O5Si/c1-37(2)41-27-22-28-42(33-41)54-45-46(55-56-53)51(52,38(3)61-47(58)57(8)9)49(7,60-35-40-25-16-11-17-26-40)50(45,36-59-34-39-23-14-10-15-24-39)62-63(48(4,5)6,43-29-18-12-19-30-43)44-31-20-13-21-32-44/h10-33,38,45-46,54H,1,34-36,52H2,2-9H3/t38-,45-,46-,49-,50+,51-/m0/s1
InChIKeyKLSMYQLFPBGBPN-LUHABGBBSA-N
XLogP9.48
TPSA144.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.18
LogP ≤ 59.48
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'}

Analyze [(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 with MolForge

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Related Compounds

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
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
(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
[(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,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
(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
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

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]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C)c1cccc(N[C@H]2[C@H](N=[N+]=[N-])[C@@](N)([C@H](C)OC(=O)N(C)C)[C@@](C)(OCc3ccccc3)[C@]2(COCc2ccccc2)O[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]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate?
The InChIKey is KLSMYQLFPBGBPN-LUHABGBBSA-N. The full InChI is InChI=1S/C51H62N6O5Si/c1-37(2)41-27-22-28-42(33-41)54-45-46(55-56-53)51(52,38(3)61-47(58)57(8)9)49(7,60-35-40-25-16-11-17-26-40)50(45,36-59-34-39-23-14-10-15-24-39)62-63(48(4,5)6,43-29-18-12-19-30-43)44-31-20-13-21-32-44/h10-33,38,45-46,54H,1,34-36,52H2,2-9H3/t38-,45-,46-,49-,50+,51-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 867.18 g/mol, XLogP of 9.48, 17 rotatable bonds, 2 hydrogen bond donors, and 8 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]oxy-2-methyl-2-phenylmethoxy-3-(phenylmethoxymethyl)-4-(3-prop-1-en-2-ylanilino)cyclopentyl]ethyl] N,N-dimethylcarbamate is sourced from PubChem (CID 71515056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).