tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate

C29H37N3O4S — CID 59676992

IUPACtert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESCN(C)C(=S)[C@H]1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H37N3O4S/c1-29(2,3)36-28(34)31-25-16-18(26(37)32(4)5)14-15-24(25)30-27(33)35-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,18,23-25H,14-17H2,1-5H3,(H,30,33)(H,31,34)/t18-,24-,25+/m0/s1
InChIKeyPXQZRDNIJQONPF-RIEVBORMSA-N
MW523.70 g/mol
LogP5.48
Rot. Bonds5

About tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate

tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate (PubChem CID 59676992) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate
PubChem CID59676992
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Nametert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate
SMILESCN(C)C(=S)[C@H]1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H37N3O4S/c1-29(2,3)36-28(34)31-25-16-18(26(37)32(4)5)14-15-24(25)30-27(33)35-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,18,23-25H,14-17H2,1-5H3,(H,30,33)(H,31,34)/t18-,24-,25+/m0/s1
InChIKeyPXQZRDNIJQONPF-RIEVBORMSA-N
XLogP5.48
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate with MolForge

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Related Compounds

(2R)-3-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 102171661
tert-butyl N-[(1S,2R)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)but-3-enyl]cyclopropyl]carbamate
CID 25053235
9H-fluoren-9-ylmethyl N-[(1R,6S)-2,2-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 140613264
(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
tert-butyl N-[6-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)hexyl]carbamate
CID 170367359
tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
CID 170367360
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
tert-butyl 3-(aminomethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 155892700
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 7018222
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
2-[[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-methylamino]-2-methylpropanoic acid
CID 178202462

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate (CID 59676992) is tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate is CN(C)C(=S)[C@H]1CC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate?
The InChIKey is PXQZRDNIJQONPF-RIEVBORMSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-29(2,3)36-28(34)31-25-16-18(26(37)32(4)5)14-15-24(25)30-27(33)35-17-23-21-12-8-6-10-19(21)20-11-7-9-13-22(20)23/h6-13,18,23-25H,14-17H2,1-5H3,(H,30,33)(H,31,34)/t18-,24-,25+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate has a molecular weight of 523.70 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamothioyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]carbamate is sourced from PubChem (CID 59676992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).