tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C26H45N3O6 — CID 142095856

IUPACtert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCNC(=O)C1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H45N3O6/c1-25(2,3)34-21(30)17-29(24(33)35-26(4,5)6)20(16-18-12-9-8-10-13-18)23(32)28-15-11-14-19(28)22(31)27-7/h18-20H,8-17H2,1-7H3,(H,27,31)/t19?,20-/m1/s1
InChIKeyYOTLFHMVQGOGNS-GFOWMXPYSA-N
MW495.66 g/mol
LogP3.64
Rot. Bonds7

About tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 142095856) has the molecular formula C26H45N3O6 and a molecular weight of 495.66 g/mol. Its IUPAC name is tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID142095856
Molecular FormulaC26H45N3O6
Molecular Weight495.66 g/mol
Exact Mass495.33
IUPAC Nametert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCNC(=O)C1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H45N3O6/c1-25(2,3)34-21(30)17-29(24(33)35-26(4,5)6)20(16-18-12-9-8-10-13-18)23(32)28-15-11-14-19(28)22(31)27-7/h18-20H,8-17H2,1-7H3,(H,27,31)/t19?,20-/m1/s1
InChIKeyYOTLFHMVQGOGNS-GFOWMXPYSA-N
XLogP3.64
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263371
tert-butyl N-[(2S)-1-[(2S)-2-[(4-amino-1-cyclohexyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;propane
CID 158001079
(2R)-1-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 174204036
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264
tert-butyl 2-[[2-[2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;methanethiol;2-methylpropane
CID 143101961
1-(2-chloropropanoyl)-N-methylpiperidine-2-carboxamide
CID 60949285
1-(2,2-difluoroacetyl)-N-methylpyrrolidine-2-carboxamide
CID 103515226
N-methyl-1-(2-sulfanylpropanoyl)piperidine-2-carboxamide
CID 107026107
N-methyl-1-[2-methyl-3-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 79202407
tert-butyl 2-[[3-cyclohexyl-2-[methyl-[2-[methyl-[2-(methylamino)acetyl]amino]acetyl]amino]propanoyl]-methylamino]acetate
CID 167274925
2-methyl-4-[2-(methylcarbamoyl)piperidin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
CID 60948393
2-methyl-3-[2-(methylcarbamoyl)pyrrolidin-1-yl]-3-oxopropanoic acid
CID 114897714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 142095856) is tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CNC(=O)C1CCCN1C(=O)[C@@H](CC1CCCCC1)N(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is YOTLFHMVQGOGNS-GFOWMXPYSA-N. The full InChI is InChI=1S/C26H45N3O6/c1-25(2,3)34-21(30)17-29(24(33)35-26(4,5)6)20(16-18-12-9-8-10-13-18)23(32)28-15-11-14-19(28)22(31)27-7/h18-20H,8-17H2,1-7H3,(H,27,31)/t19?,20-/m1/s1.
What are the key properties of tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 495.66 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2R)-3-cyclohexyl-1-[2-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 142095856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).