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

C22H40N4O5 — CID 155568893

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N(C)C
InChIInChI=1S/C22H40N4O5/c1-13(2)16(19(28)25(8)9)23-18(27)15-11-10-12-26(15)20(29)17(14(3)4)24-21(30)31-22(5,6)7/h13-17H,10-12H2,1-9H3,(H,23,27)(H,24,30)/t15-,16?,17-/m0/s1
InChIKeyWKIHAMOWKUWEJO-QRFGZVGRSA-N
MW440.59 g/mol
LogP1.76
Rot. Bonds7

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

tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155568893) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155568893
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N(C)C
InChIInChI=1S/C22H40N4O5/c1-13(2)16(19(28)25(8)9)23-18(27)15-11-10-12-26(15)20(29)17(14(3)4)24-21(30)31-22(5,6)7/h13-17H,10-12H2,1-9H3,(H,23,27)(H,24,30)/t15-,16?,17-/m0/s1
InChIKeyWKIHAMOWKUWEJO-QRFGZVGRSA-N
XLogP1.76
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155568893) is tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WKIHAMOWKUWEJO-QRFGZVGRSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-13(2)16(19(28)25(8)9)23-18(27)15-11-10-12-26(15)20(29)17(14(3)4)24-21(30)31-22(5,6)7/h13-17H,10-12H2,1-9H3,(H,23,27)(H,24,30)/t15-,16?,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 440.59 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155568893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).