tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 170690120) has the molecular formula C22H36N4O6 and a molecular weight of 452.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID	170690120
Molecular Formula	C22H36N4O6
Molecular Weight	452.55 g/mol
Exact Mass	452.26
IUPAC Name	tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILES	CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChI	InChI=1S/C22H36N4O6/c1-13(2)17(25-21(31)32-22(3,4)5)20(30)26-10-6-7-16(26)19(29)24-15(12-27)11-14-8-9-23-18(14)28/h12-17H,6-11H2,1-5H3,(H,23,28)(H,24,29)(H,25,31)/t14-,15-,16-,17-/m0/s1
InChIKey	IAECQFMMXMOKGS-QAETUUGQSA-N
XLogP	0.74
TPSA	133.91 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 170690120) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.

What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is IAECQFMMXMOKGS-QAETUUGQSA-N. The full InChI is InChI=1S/C22H36N4O6/c1-13(2)17(25-21(31)32-22(3,4)5)20(30)26-10-6-7-16(26)19(29)24-15(12-27)11-14-8-9-23-18(14)28/h12-17H,6-11H2,1-5H3,(H,23,28)(H,24,29)(H,25,31)/t14-,15-,16-,17-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 452.55 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 170690120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).