tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C16H28N4O5 — CID 57346302

IUPACtert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5/c1-10(13(22)17-5)19-12(21)9-18-14(23)11-7-6-8-20(11)15(24)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,17,22)(H,18,23)(H,19,21)/t10-,11-/m0/s1
InChIKeyWVLMRMJIODFBSP-QWRGUYRKSA-N
MW356.42 g/mol
LogP-0.25
Rot. Bonds5

About tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 57346302) has the molecular formula C16H28N4O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID57346302
Molecular FormulaC16H28N4O5
Molecular Weight356.42 g/mol
Exact Mass356.21
IUPAC Nametert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O5/c1-10(13(22)17-5)19-12(21)9-18-14(23)11-7-6-8-20(11)15(24)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,17,22)(H,18,23)(H,19,21)/t10-,11-/m0/s1
InChIKeyWVLMRMJIODFBSP-QWRGUYRKSA-N
XLogP-0.25
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934
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CID 99783192
tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 123669388
tert-butyl (2S)-2-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 101040287
(2S)-2-[[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 175971296
tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
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tert-butyl 2-[[1-[2-(3-methylimidazol-3-ium-1-yl)ethylamino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate chloride
CID 154585325
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
tert-butyl (2R)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154718
tert-butyl (2S)-2-[[(2R)-1-[(2-methoxy-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 7154716
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
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CID 70050480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 57346302) is tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WVLMRMJIODFBSP-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H28N4O5/c1-10(13(22)17-5)19-12(21)9-18-14(23)11-7-6-8-20(11)15(24)25-16(2,3)4/h10-11H,6-9H2,1-5H3,(H,17,22)(H,18,23)(H,19,21)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 356.42 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57346302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).