(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid

C23H40N2O7 — CID 135585046

IUPAC(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1CCC[C@@H](OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H40N2O7/c1-14(2)12-16(20(27)28)25-11-9-10-18(19(25)26)31-21(29)17(13-15(3)4)24(8)22(30)32-23(5,6)7/h14-18H,9-13H2,1-8H3,(H,27,28)/t16-,17+,18-/m1/s1
InChIKeyGPIUNSZOUITJTD-FGTMMUONSA-N
MW456.58 g/mol
LogP3.30
Rot. Bonds9

About (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid

(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid (PubChem CID 135585046) has the molecular formula C23H40N2O7 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid
PubChem CID135585046
Molecular FormulaC23H40N2O7
Molecular Weight456.58 g/mol
Exact Mass456.28
IUPAC Name(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1CCC[C@@H](OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C23H40N2O7/c1-14(2)12-16(20(27)28)25-11-9-10-18(19(25)26)31-21(29)17(13-15(3)4)24(8)22(30)32-23(5,6)7/h14-18H,9-13H2,1-8H3,(H,27,28)/t16-,17+,18-/m1/s1
InChIKeyGPIUNSZOUITJTD-FGTMMUONSA-N
XLogP3.30
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid (CID 135585046) is (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid is CC(C)C[C@H](C(=O)O)N1CCC[C@@H](OC(=O)[C@H](CC(C)C)N(C)C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid?
The InChIKey is GPIUNSZOUITJTD-FGTMMUONSA-N. The full InChI is InChI=1S/C23H40N2O7/c1-14(2)12-16(20(27)28)25-11-9-10-18(19(25)26)31-21(29)17(13-15(3)4)24(8)22(30)32-23(5,6)7/h14-18H,9-13H2,1-8H3,(H,27,28)/t16-,17+,18-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid?
(2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid has a molecular weight of 456.58 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[(3R)-3-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxy-2-oxopiperidin-1-yl]pentanoic acid is sourced from PubChem (CID 135585046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).