9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate

C42H57N3O7Si — CID 58878273

IUPAC9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate
SMILES[C-]#[N+][C@@H](C(Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCO[C@@H](CCCCO)C1
InChIInChI=1S/C42H57N3O7Si/c1-28-38(48-6)29(25-37(39(28)49-7)52-53(8,9)42(2,3)4)24-36(40(43-5)45-21-23-50-30(26-45)16-14-15-22-46)44-41(47)51-27-35-33-19-12-10-17-31(33)32-18-11-13-20-34(32)35/h10-13,17-20,25,30,35-36,40,46H,14-16,21-24,26-27H2,1-4,6-9H3,(H,44,47)/t30-,36?,40+/m0/s1
InChIKeyVCXWGQRSOHHNCT-ZJPSHPCBSA-N
MW744.02 g/mol
LogP7.95
Rot. Bonds15

About 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate (PubChem CID 58878273) has the molecular formula C42H57N3O7Si and a molecular weight of 744.02 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate
PubChem CID58878273
Molecular FormulaC42H57N3O7Si
Molecular Weight744.02 g/mol
Exact Mass743.40
IUPAC Name9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate
SMILES[C-]#[N+][C@@H](C(Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCO[C@@H](CCCCO)C1
InChIInChI=1S/C42H57N3O7Si/c1-28-38(48-6)29(25-37(39(28)49-7)52-53(8,9)42(2,3)4)24-36(40(43-5)45-21-23-50-30(26-45)16-14-15-22-46)44-41(47)51-27-35-33-19-12-10-17-31(33)32-18-11-13-20-34(32)35/h10-13,17-20,25,30,35-36,40,46H,14-16,21-24,26-27H2,1-4,6-9H3,(H,44,47)/t30-,36?,40+/m0/s1
InChIKeyVCXWGQRSOHHNCT-ZJPSHPCBSA-N
XLogP7.95
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.02
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

dimethyl-di(propan-2-yl)silane;9H-fluoren-9-ylmethyl N-[(1S,2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate;9H-fluoren-9-ylmethyl N-[(1S,2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-isocyano-1-[(2S)-2-[4-[methyl-di(propan-2-yl)silyl]oxybutyl]morpholin-4-yl]propan-2-yl]carbamate
CID 158191105
9H-fluoren-9-ylmethyl N-[(2S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,7-dimethoxy-6-methyl-8-prop-2-enoxy-1-(prop-2-enoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]carbamate
CID 11707906
(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 59669456
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
(4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-methylhexanoic acid
CID 17040097
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-methyl-1,2-oxazol-3-yl)propanoic acid
CID 170882317
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(5-hydroxypentylamino)-5-oxopentanoic acid
CID 67332081
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-hydroxypentanoic acid
CID 171397165
(2,4-dimethoxyphenyl)methyl (2S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 67334763

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate (CID 58878273) is 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate is [C-]#[N+][C@@H](C(Cc1cc(O[Si](C)(C)C(C)(C)C)c(OC)c(C)c1OC)NC(=O)OCC1c2ccccc2-c2ccccc21)N1CCO[C@@H](CCCCO)C1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate?
The InChIKey is VCXWGQRSOHHNCT-ZJPSHPCBSA-N. The full InChI is InChI=1S/C42H57N3O7Si/c1-28-38(48-6)29(25-37(39(28)49-7)52-53(8,9)42(2,3)4)24-36(40(43-5)45-21-23-50-30(26-45)16-14-15-22-46)44-41(47)51-27-35-33-19-12-10-17-31(33)32-18-11-13-20-34(32)35/h10-13,17-20,25,30,35-36,40,46H,14-16,21-24,26-27H2,1-4,6-9H3,(H,44,47)/t30-,36?,40+/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate has a molecular weight of 744.02 g/mol, XLogP of 7.95, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(1S)-3-[5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethoxy-3-methylphenyl]-1-[(2S)-2-(4-hydroxybutyl)morpholin-4-yl]-1-isocyanopropan-2-yl]carbamate is sourced from PubChem (CID 58878273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).