tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate

C19H36N4O4 — CID 102589398

IUPACtert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C19H36N4O4/c1-12(2)14(16(25)21-18(3,4)5)20-15(24)13-10-9-11-23(13)22-17(26)27-19(6,7)8/h12-14H,9-11H2,1-8H3,(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1
InChIKeyKMFFBUHJPYRREG-KBPBESRZSA-N
MW384.52 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate

tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate (PubChem CID 102589398) has the molecular formula C19H36N4O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate
PubChem CID102589398
Molecular FormulaC19H36N4O4
Molecular Weight384.52 g/mol
Exact Mass384.27
IUPAC Nametert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C19H36N4O4/c1-12(2)14(16(25)21-18(3,4)5)20-15(24)13-10-9-11-23(13)22-17(26)27-19(6,7)8/h12-14H,9-11H2,1-8H3,(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1
InChIKeyKMFFBUHJPYRREG-KBPBESRZSA-N
XLogP1.95
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 11758831
tert-butyl N-[(2S)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]azetidin-1-yl]carbamate
CID 51031274
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[(2S)-2-[[(3S)-6,6,7,7,7-pentafluoro-2-methyl-4,5-dioxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 87982748
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-2-carboxylic acid
CID 51031410
(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-2-carboxylic acid
CID 51031273
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
CID 138461684
tert-butyl N-[1-(cyclobutylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62414196

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate (CID 102589398) is tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H]1CCCN1NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate?
The InChIKey is KMFFBUHJPYRREG-KBPBESRZSA-N. The full InChI is InChI=1S/C19H36N4O4/c1-12(2)14(16(25)21-18(3,4)5)20-15(24)13-10-9-11-23(13)22-17(26)27-19(6,7)8/h12-14H,9-11H2,1-8H3,(H,20,24)(H,21,25)(H,22,26)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate?
tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate has a molecular weight of 384.52 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]carbamate is sourced from PubChem (CID 102589398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).