tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate

C23H34ClN3O5 — CID 59676951

IUPACtert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)CC(O)c2ccc(Cl)cc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34ClN3O5/c1-23(2,3)32-22(31)26-18-12-15(21(30)27(4)5)8-11-17(18)25-20(29)13-19(28)14-6-9-16(24)10-7-14/h6-7,9-10,15,17-19,28H,8,11-13H2,1-5H3,(H,25,29)(H,26,31)/t15-,17-,18+,19?/m0/s1
InChIKeyNSYRPFZAAABCTQ-UBLGTCEWSA-N
MW467.99 g/mol
LogP3.03
Rot. Bonds6

About tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate

tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 59676951) has the molecular formula C23H34ClN3O5 and a molecular weight of 467.99 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
PubChem CID59676951
Molecular FormulaC23H34ClN3O5
Molecular Weight467.99 g/mol
Exact Mass467.22
IUPAC Nametert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
SMILESCN(C)C(=O)[C@H]1CC[C@H](NC(=O)CC(O)c2ccc(Cl)cc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34ClN3O5/c1-23(2,3)32-22(31)26-18-12-15(21(30)27(4)5)8-11-17(18)25-20(29)13-19(28)14-6-9-16(24)10-7-14/h6-7,9-10,15,17-19,28H,8,11-13H2,1-5H3,(H,25,29)(H,26,31)/t15-,17-,18+,19?/m0/s1
InChIKeyNSYRPFZAAABCTQ-UBLGTCEWSA-N
XLogP3.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2S,5S)-2-[3-(5-chloro-2-pyridinyl)prop-2-enoylamino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 68980574
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-hydrazinylcyclohexyl]carbamate
CID 118033759
tert-butyl N-[(1R,2S,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124648941
tert-butyl N-[(1S,2R,5R)-5-(dimethylcarbamoyl)-2-hydroxycyclohexyl]carbamate
CID 124705769
tert-butyl N-[(1R,2S,5S)-5-(dimethylcarbamoyl)-2-methylcyclohexyl]carbamate
CID 66792219
tert-butyl N-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]carbamate
CID 56771223
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 46913549
tert-butyl N-[(1R,2S,5S)-2-amino-5-(dimethylcarbamoyl)cyclohexyl]carbamate;tert-butyl N-[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate;ethyl 2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetate;oxalic acid;hydrochloride
CID 167657760
[(1R,2R,4S)-4-(dimethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 58084194
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
(1S,3R,4S)-4-[(7-chlorocinnoline-3-carbonyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 150239780

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate (CID 59676951) is tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate is CN(C)C(=O)[C@H]1CC[C@H](NC(=O)CC(O)c2ccc(Cl)cc2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is NSYRPFZAAABCTQ-UBLGTCEWSA-N. The full InChI is InChI=1S/C23H34ClN3O5/c1-23(2,3)32-22(31)26-18-12-15(21(30)27(4)5)8-11-17(18)25-20(29)13-19(28)14-6-9-16(24)10-7-14/h6-7,9-10,15,17-19,28H,8,11-13H2,1-5H3,(H,25,29)(H,26,31)/t15-,17-,18+,19?/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 467.99 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,5S)-2-[[3-(4-chlorophenyl)-3-hydroxypropanoyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 59676951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).