methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate

C21H37N3O6 — CID 131721522

IUPACmethyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H37N3O6/c1-12(2)15(23-20(28)30-21(5,6)7)18(26)24-11-9-10-14(24)17(25)22-16(13(3)4)19(27)29-8/h12-16H,9-11H2,1-8H3,(H,22,25)(H,23,28)/t14-,15-,16-/m0/s1
InChIKeyJVIJYWQOKZUILL-JYJNAYRXSA-N
MW427.54 g/mol
LogP1.84
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 131721522) has the molecular formula C21H37N3O6 and a molecular weight of 427.54 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID131721522
Molecular FormulaC21H37N3O6
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H37N3O6/c1-12(2)15(23-20(28)30-21(5,6)7)18(26)24-11-9-10-14(24)17(25)22-16(13(3)4)19(27)29-8/h12-16H,9-11H2,1-8H3,(H,22,25)(H,23,28)/t14-,15-,16-/m0/s1
InChIKeyJVIJYWQOKZUILL-JYJNAYRXSA-N
XLogP1.84
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate (CID 131721522) is methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is JVIJYWQOKZUILL-JYJNAYRXSA-N. The full InChI is InChI=1S/C21H37N3O6/c1-12(2)15(23-20(28)30-21(5,6)7)18(26)24-11-9-10-14(24)17(25)22-16(13(3)4)19(27)29-8/h12-16H,9-11H2,1-8H3,(H,22,25)(H,23,28)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 427.54 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 131721522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).