(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

C22H39N3O7 — CID 139554809

IUPAC(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C22H39N3O7/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28)/t14-,15-,22+/m0/s1
InChIKeyNCWRSFDDWZOZLW-AYSMAOOMSA-N
MW457.57 g/mol
LogP2.90
Rot. Bonds6

About (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid

(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (PubChem CID 139554809) has the molecular formula C22H39N3O7 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
PubChem CID139554809
Molecular FormulaC22H39N3O7
Molecular Weight457.57 g/mol
Exact Mass457.28
IUPAC Name(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid
SMILESCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1
InChIInChI=1S/C22H39N3O7/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28)/t14-,15-,22+/m0/s1
InChIKeyNCWRSFDDWZOZLW-AYSMAOOMSA-N
XLogP2.90
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid (CID 139554809) is (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](C)C[C@](NC(=O)OC(C)(C)C)(C(=O)O)C1.
What is the InChIKey of (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
The InChIKey is NCWRSFDDWZOZLW-AYSMAOOMSA-N. The full InChI is InChI=1S/C22H39N3O7/c1-9-10-15(23-18(29)31-20(3,4)5)16(26)25-12-14(2)11-22(13-25,17(27)28)24-19(30)32-21(6,7)8/h14-15H,9-13H2,1-8H3,(H,23,29)(H,24,30)(H,27,28)/t14-,15-,22+/m0/s1.
What are the key properties of (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid?
(3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid has a molecular weight of 457.57 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 139554809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).