tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C28H50N6O6 — CID 139124875

About tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 139124875) has the molecular formula C28H50N6O6 and a molecular weight of 566.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 139124875
• Molecular Formula: C28H50N6O6
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.38
• IUPAC Name: tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CCC1)C(=O)N(C)C
• InChI: InChI=1S/C28H50N6O6/c1-18(2)16-19(23(36)33(8)9)29-25(38)28(13-11-14-28)31-22(35)21-12-10-15-34(21)24(37)20(17-32(6)7)30-26(39)40-27(3,4)5/h18-21H,10-17H2,1-9H3,(H,29,38)(H,30,39)(H,31,35)/t19-,20-,21+/m0/s1
• InChIKey: BCTATAXSJWJCET-PCCBWWKXSA-N
• XLogP: 1.09
• TPSA: 140.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 139124875) is tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)C1(NC(=O)[C@H]2CCCN2C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)CCC1)C(=O)N(C)C.

What is the InChIKey of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is BCTATAXSJWJCET-PCCBWWKXSA-N. The full InChI is InChI=1S/C28H50N6O6/c1-18(2)16-19(23(36)33(8)9)29-25(38)28(13-11-14-28)31-22(35)21-12-10-15-34(21)24(37)20(17-32(6)7)30-26(39)40-27(3,4)5/h18-21H,10-17H2,1-9H3,(H,29,38)(H,30,39)(H,31,35)/t19-,20-,21+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 566.74 g/mol, XLogP of 1.09, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139124875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).