tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C21H39N3O4 — CID 10787008

IUPACtert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCNC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-13(2)12-14(23-19(27)28-21(6,7)8)18(26)24-15(17(25)22-9)10-11-16(24)20(3,4)5/h13-16H,10-12H2,1-9H3,(H,22,25)(H,23,27)/t14-,15-,16+/m0/s1
InChIKeySPWAEEAHARPYJD-HRCADAONSA-N
MW397.56 g/mol
LogP3.08
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10787008) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10787008
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC Nametert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCNC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H39N3O4/c1-13(2)12-14(23-19(27)28-21(6,7)8)18(26)24-15(17(25)22-9)10-11-16(24)20(3,4)5/h13-16H,10-12H2,1-9H3,(H,22,25)(H,23,27)/t14-,15-,16+/m0/s1
InChIKeySPWAEEAHARPYJD-HRCADAONSA-N
XLogP3.08
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10619999
tert-butyl N-[(2S)-1-(3-hydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 10709372
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
1-[1-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 3812419
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
tert-butyl (2S,5R)-1-[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-5-formylpyrrolidine-2-carboxylate
CID 164791737
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[4-[[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamoyl]piperidin-1-yl]pentan-2-yl]carbamate
CID 40872406
tert-butyl N-[(2S)-1-(1-hydroxypropan-2-ylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 101493965
tert-butyl N-[(3R)-1-[(2S,5R)-2-tert-butyl-5-ethenylpyrrolidin-1-yl]-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 123347497
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10787008) is tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CNC(=O)[C@@H]1CC[C@H](C(C)(C)C)N1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SPWAEEAHARPYJD-HRCADAONSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-13(2)12-14(23-19(27)28-21(6,7)8)18(26)24-15(17(25)22-9)10-11-16(24)20(3,4)5/h13-16H,10-12H2,1-9H3,(H,22,25)(H,23,27)/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 397.56 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10787008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).