(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid

C21H35N3O6 — CID 7088039

IUPAC(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyWYRAGOURIKGIFS-HOTGVXAUSA-N
MW425.53 g/mol
LogP1.85
Rot. Bonds5

About (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid (PubChem CID 7088039) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid
PubChem CID7088039
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Name(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyWYRAGOURIKGIFS-HOTGVXAUSA-N
XLogP1.85
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid (CID 7088039) is (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid?
The InChIKey is WYRAGOURIKGIFS-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid has a molecular weight of 425.53 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 7088039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).