benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

C25H37N3O6 — CID 10695896

IUPACbenzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O6/c1-23(2,3)34-22(32)27-24(4,5)20(30)28-15-11-14-18(28)19(29)26-25(6,7)21(31)33-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,26,29)(H,27,32)/t18-/m0/s1
InChIKeyYVBFCXHXDFVVLA-SFHVURJKSA-N
MW475.59 g/mol
LogP2.92
Rot. Bonds7

About benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 10695896) has the molecular formula C25H37N3O6 and a molecular weight of 475.59 g/mol. Its IUPAC name is benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID10695896
Molecular FormulaC25H37N3O6
Molecular Weight475.59 g/mol
Exact Mass475.27
IUPAC Namebenzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C25H37N3O6/c1-23(2,3)34-22(32)27-24(4,5)20(30)28-15-11-14-18(28)19(29)26-25(6,7)21(31)33-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,26,29)(H,27,32)/t18-/m0/s1
InChIKeyYVBFCXHXDFVVLA-SFHVURJKSA-N
XLogP2.92
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-methyl-2-[[(2S)-1-[2-methyl-2-[[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]piperidine-2-carbonyl]amino]propanoyl]amino]acetic acid
CID 11157432
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl 2-oxo-2-[(2S)-2-(phenylmethoxycarbonylaminocarbamoyl)pyrrolidin-1-yl]acetate
CID 46211356
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl 2-(phenylmethoxycarbamoyl)piperidine-1-carboxylate
CID 60596105
benzyl (2S)-2-[[(2S)-2-methyl-1-[[(2R)-2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 102350856
benzyl (2R)-2-[[1-[[(2S)-1-methoxy-1-oxo-2-phenylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 11752301
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
tert-butyl (2S)-2-[[(2R)-4-oxo-4-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59924108
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 10695896) is benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is YVBFCXHXDFVVLA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H37N3O6/c1-23(2,3)34-22(32)27-24(4,5)20(30)28-15-11-14-18(28)19(29)26-25(6,7)21(31)33-16-17-12-9-8-10-13-17/h8-10,12-13,18H,11,14-16H2,1-7H3,(H,26,29)(H,27,32)/t18-/m0/s1.
What are the key properties of benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 475.59 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-2-[[(2S)-1-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 10695896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).