tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C22H40N4O5 — CID 651588

IUPACtert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC
InChIInChI=1S/C22H40N4O5/c1-8-13(3)16(25-21(30)31-22(5,6)7)19(28)24-17(14(4)9-2)20(29)26-12-10-11-15(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30)
InChIKeyGQMGPKYVBVSMLI-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.93
Rot. Bonds9

About tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 651588) has the molecular formula C22H40N4O5 and a molecular weight of 440.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID651588
Molecular FormulaC22H40N4O5
Molecular Weight440.59 g/mol
Exact Mass440.30
IUPAC Nametert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC
InChIInChI=1S/C22H40N4O5/c1-8-13(3)16(25-21(30)31-22(5,6)7)19(28)24-17(14(4)9-2)20(29)26-12-10-11-15(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30)
InChIKeyGQMGPKYVBVSMLI-UHFFFAOYSA-N
XLogP1.93
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 651588) is tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(N)=O)C(C)CC.
What is the InChIKey of tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GQMGPKYVBVSMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O5/c1-8-13(3)16(25-21(30)31-22(5,6)7)19(28)24-17(14(4)9-2)20(29)26-12-10-11-15(26)18(23)27/h13-17H,8-12H2,1-7H3,(H2,23,27)(H,24,28)(H,25,30).
What are the key properties of tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 440.59 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 651588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).