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

C23H42N4O5 — CID 155549651

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H42N4O5/c1-10-26(9)20(29)17(14(2)3)24-19(28)16-12-11-13-27(16)21(30)18(15(4)5)25-22(31)32-23(6,7)8/h14-18H,10-13H2,1-9H3,(H,24,28)(H,25,31)/t16-,17?,18-/m0/s1
InChIKeyQGEZBLYWQARCGC-RGBJRUIASA-N
MW454.61 g/mol
LogP2.15
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155549651) has the molecular formula C23H42N4O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155549651
Molecular FormulaC23H42N4O5
Molecular Weight454.61 g/mol
Exact Mass454.32
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C23H42N4O5/c1-10-26(9)20(29)17(14(2)3)24-19(28)16-12-11-13-27(16)21(30)18(15(4)5)25-22(31)32-23(6,7)8/h14-18H,10-13H2,1-9H3,(H,24,28)(H,25,31)/t16-,17?,18-/m0/s1
InChIKeyQGEZBLYWQARCGC-RGBJRUIASA-N
XLogP2.15
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 52.15
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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155549651) is tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C)C(=O)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is QGEZBLYWQARCGC-RGBJRUIASA-N. The full InChI is InChI=1S/C23H42N4O5/c1-10-26(9)20(29)17(14(2)3)24-19(28)16-12-11-13-27(16)21(30)18(15(4)5)25-22(31)32-23(6,7)8/h14-18H,10-13H2,1-9H3,(H,24,28)(H,25,31)/t16-,17?,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[1-[ethyl(methyl)amino]-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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 454.61 g/mol, XLogP of 2.15, 8 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-[ethyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155549651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).