tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C18H33N5O5 — CID 123669388

IUPACtert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C18H33N5O5/c1-11(2)9-12(15(25)22-19)21-14(24)10-20-16(26)13-7-6-8-23(13)17(27)28-18(3,4)5/h11-13H,6-10,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyXEERFVHGNNNNTJ-UHFFFAOYSA-N
MW399.49 g/mol
LogP0.02
Rot. Bonds7

About tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 123669388) has the molecular formula C18H33N5O5 and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID123669388
Molecular FormulaC18H33N5O5
Molecular Weight399.49 g/mol
Exact Mass399.25
IUPAC Nametert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NN
InChIInChI=1S/C18H33N5O5/c1-11(2)9-12(15(25)22-19)21-14(24)10-20-16(26)13-7-6-8-23(13)17(27)28-18(3,4)5/h11-13H,6-10,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyXEERFVHGNNNNTJ-UHFFFAOYSA-N
XLogP0.02
TPSA142.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 101040287
tert-butyl (2S)-2-[[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99783192
2-[[(2S)-4-methyl-2-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
CID 7154484
tert-butyl (2S)-2-[[2-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 57346302
tert-butyl 2-[[2-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71332934
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
4-methyl-2-[[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 4839191
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
(2R)-2-[[2-[[(2S)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 175953919
tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 123669388) is tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)CC(NC(=O)CNC(=O)C1CCCN1C(=O)OC(C)(C)C)C(=O)NN.
What is the InChIKey of tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XEERFVHGNNNNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O5/c1-11(2)9-12(15(25)22-19)21-14(24)10-20-16(26)13-7-6-8-23(13)17(27)28-18(3,4)5/h11-13H,6-10,19H2,1-5H3,(H,20,26)(H,21,24)(H,22,25).
What are the key properties of tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[(1-hydrazinyl-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123669388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).