tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

C21H33N5O6 — CID 56605020

IUPACtert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H33N5O6/c1-20(2,3)31-18(29)24-14(17(28)25-9-7-8-15(25)16(22)27)10-13-11-23-12-26(13)19(30)32-21(4,5)6/h11-12,14-15H,7-10H2,1-6H3,(H2,22,27)(H,24,29)/t14-,15+/m1/s1
InChIKeyNURGISIPZKVZAY-CABCVRRESA-N
MW451.52 g/mol
LogP1.58
Rot. Bonds5

About tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 56605020) has the molecular formula C21H33N5O6 and a molecular weight of 451.52 g/mol. Its IUPAC name is tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
PubChem CID56605020
Molecular FormulaC21H33N5O6
Molecular Weight451.52 g/mol
Exact Mass451.24
IUPAC Nametert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H33N5O6/c1-20(2,3)31-18(29)24-14(17(28)25-9-7-8-15(25)16(22)27)10-13-11-23-12-26(13)19(30)32-21(4,5)6/h11-12,14-15H,7-10H2,1-6H3,(H2,22,27)(H,24,29)/t14-,15+/m1/s1
InChIKeyNURGISIPZKVZAY-CABCVRRESA-N
XLogP1.58
TPSA145.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-3-(2-propyl-1H-imidazol-5-yl)propan-2-yl]carbamate
CID 11589260
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(2-fluoro-4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 66822386
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl (2S)-2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 11070604
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (2S)-2-[[2-methyl-2-[[(2S)-2-[[(2R)-1-[(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10941698
tert-butyl 5-[(2S)-3-[[1-(2,5-dihydroxypyrrol-1-yl)oxy-2-methyl-1-oxopropan-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
CID 91201231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 56605020) is tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@H](Cc1cncn1C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
The InChIKey is NURGISIPZKVZAY-CABCVRRESA-N. The full InChI is InChI=1S/C21H33N5O6/c1-20(2,3)31-18(29)24-14(17(28)25-9-7-8-15(25)16(22)27)10-13-11-23-12-26(13)19(30)32-21(4,5)6/h11-12,14-15H,7-10H2,1-6H3,(H2,22,27)(H,24,29)/t14-,15+/m1/s1.
What are the key properties of tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?
tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2R)-3-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 56605020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).