tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate

C27H45N5O5 — CID 172579596

IUPACtert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@@H]1CC(C(=O)NC(C)C#N)N(C(=O)C(CCC[C@H]2CCNC(=O)C2C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H45N5O5/c1-7-9-19-14-22(24(34)30-17(2)15-28)32(16-19)25(35)21(31-26(36)37-27(4,5)6)11-8-10-20-12-13-29-23(33)18(20)3/h17-22H,7-14,16H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)/t17?,18?,19-,20+,21?,22?/m1/s1
InChIKeyDURJKQMXVQQJMA-ZCAAFKJESA-N
MW519.69 g/mol
LogP2.87
Rot. Bonds10

About tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 172579596) has the molecular formula C27H45N5O5 and a molecular weight of 519.69 g/mol. Its IUPAC name is tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate
PubChem CID172579596
Molecular FormulaC27H45N5O5
Molecular Weight519.69 g/mol
Exact Mass519.34
IUPAC Nametert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@@H]1CC(C(=O)NC(C)C#N)N(C(=O)C(CCC[C@H]2CCNC(=O)C2C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H45N5O5/c1-7-9-19-14-22(24(34)30-17(2)15-28)32(16-19)25(35)21(31-26(36)37-27(4,5)6)11-8-10-20-12-13-29-23(33)18(20)3/h17-22H,7-14,16H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)/t17?,18?,19-,20+,21?,22?/m1/s1
InChIKeyDURJKQMXVQQJMA-ZCAAFKJESA-N
XLogP2.87
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

(4R)-1-[(2S)-2-(3,3-dimethylbutanoylamino)hexanoyl]-N-ethyl-4-propylpyrrolidine-2-carboxamide
CID 172579585
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate
CID 166149099
ethyl 5-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174693883
sodium (2S)-1-hydroxy-2-[[(2S)-1-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 170690112
acetylene;tert-butyl N-[1-cyclohexyl-2-[(4R)-2-[[1,2-dioxo-1-(propylamino)hept-6-en-3-yl]carbamoyl]-4-propylpyrrolidin-1-yl]-2-oxoethyl]carbamate;chloromethane
CID 142268365
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
tert-butyl N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11441664
tert-butyl N-[(2S)-5-cyclopentyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 166553850
tert-butyl N-[(2S)-1-(2-cyanopiperidin-1-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 11224415
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-cyclobutyl-3,4-dioxo-4-(phosphanylamino)butan-2-yl]carbamoyl]-4-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143351227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate (CID 172579596) is tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate is CCC[C@@H]1CC(C(=O)NC(C)C#N)N(C(=O)C(CCC[C@H]2CCNC(=O)C2C)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is DURJKQMXVQQJMA-ZCAAFKJESA-N. The full InChI is InChI=1S/C27H45N5O5/c1-7-9-19-14-22(24(34)30-17(2)15-28)32(16-19)25(35)21(31-26(36)37-27(4,5)6)11-8-10-20-12-13-29-23(33)18(20)3/h17-22H,7-14,16H2,1-6H3,(H,29,33)(H,30,34)(H,31,36)/t17?,18?,19-,20+,21?,22?/m1/s1.
What are the key properties of tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4R)-2-(1-cyanoethylcarbamoyl)-4-propylpyrrolidin-1-yl]-5-[(4S)-3-methyl-2-oxopiperidin-4-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 172579596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).