2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C20H35N3O6 — CID 59415574

IUPAC2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C20H35N3O6/c1-12(2)14(16(25)23-11-9-10-20(23,7)17(26)27)21-15(24)13(3)22(8)18(28)29-19(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,26,27)/t13-,14-,20?/m0/s1
InChIKeyHOYRWEGRGRTEIL-JWDIZXQDSA-N
MW413.52 g/mol
LogP1.85
Rot. Bonds6

About 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59415574) has the molecular formula C20H35N3O6 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID59415574
Molecular FormulaC20H35N3O6
Molecular Weight413.52 g/mol
Exact Mass413.25
IUPAC Name2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1(C)C(=O)O
InChIInChI=1S/C20H35N3O6/c1-12(2)14(16(25)23-11-9-10-20(23,7)17(26)27)21-15(24)13(3)22(8)18(28)29-19(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,26,27)/t13-,14-,20?/m0/s1
InChIKeyHOYRWEGRGRTEIL-JWDIZXQDSA-N
XLogP1.85
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 59415574) is 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCC1(C)C(=O)O.
What is the InChIKey of 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HOYRWEGRGRTEIL-JWDIZXQDSA-N. The full InChI is InChI=1S/C20H35N3O6/c1-12(2)14(16(25)23-11-9-10-20(23,7)17(26)27)21-15(24)13(3)22(8)18(28)29-19(4,5)6/h12-14H,9-11H2,1-8H3,(H,21,24)(H,26,27)/t13-,14-,20?/m0/s1.
What are the key properties of 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 413.52 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-3-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59415574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).