(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide

C22H33N5O5 — CID 126693556

IUPAC(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
SMILESCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)NCc2ccccc2)C1)[C@H](C)O
InChIInChI=1S/C22H33N5O5/c1-13(28)18(9-23)26-22(32)19(14(2)29)27-21(31)17-8-16(11-24-12-17)20(30)25-10-15-6-4-3-5-7-15/h3-7,14,16-19,24,29H,8-12,23H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)/t14-,16+,17-,18-,19-/m0/s1
InChIKeyIXKFMUSNYXHLOM-HXFGRODQSA-N
MW447.54 g/mol
LogP-1.57
Rot. Bonds10

About (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide

(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide (PubChem CID 126693556) has the molecular formula C22H33N5O5 and a molecular weight of 447.54 g/mol. Its IUPAC name is (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide.

Molecular Properties

Compound Name(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
PubChem CID126693556
Molecular FormulaC22H33N5O5
Molecular Weight447.54 g/mol
Exact Mass447.25
IUPAC Name(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide
SMILESCC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)NCc2ccccc2)C1)[C@H](C)O
InChIInChI=1S/C22H33N5O5/c1-13(28)18(9-23)26-22(32)19(14(2)29)27-21(31)17-8-16(11-24-12-17)20(30)25-10-15-6-4-3-5-7-15/h3-7,14,16-19,24,29H,8-12,23H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)/t14-,16+,17-,18-,19-/m0/s1
InChIKeyIXKFMUSNYXHLOM-HXFGRODQSA-N
XLogP-1.57
TPSA162.65 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl (3S)-5-amino-3-[[(2S)-3-hydroxy-2-[(5-hydroxypiperidine-3-carbonyl)amino]butanoyl]amino]-2-oxopentanoate
CID 139469306
(3R)-N-[(2S)-1-[[(3S)-1-amino-4-oxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]piperidine-3-carboxamide
CID 122467366
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
N-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119304562
(2S)-N-[(2S,3S)-1-[[(3S)-1-amino-5-methyl-4-oxohexan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-benzylpiperazine-2-carboxamide
CID 126693545
N-[1-[(1-cyclopropyl-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]cyclopropanecarboxamide
CID 110014691
N-[(2S,3S)-1-[[(4S)-1-amino-6-methyl-5-oxoheptan-4-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-5-cyclohexylpiperidine-3-carboxamide
CID 166658765
N-benzylpiperidine-4-carboxamide
CID 3868064
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 124713083
(2S)-N-[(2S)-1-amino-3-oxobutan-2-yl]-2-[(1S)-1-hydroxyethyl]-4-oxo-4-[(3S)-piperidin-3-yl]butanamide
CID 170281932
(3S,4S)-N-[(2S,3S)-1-[[(2S)-1-amino-4-methyl-3-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 126693898
(3R)-N-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 81139149

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide?
The IUPAC name of (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide (CID 126693556) is (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide.
What is the SMILES notation for (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide?
The canonical SMILES for (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide is CC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)NCc2ccccc2)C1)[C@H](C)O.
What is the InChIKey of (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide?
The InChIKey is IXKFMUSNYXHLOM-HXFGRODQSA-N. The full InChI is InChI=1S/C22H33N5O5/c1-13(28)18(9-23)26-22(32)19(14(2)29)27-21(31)17-8-16(11-24-12-17)20(30)25-10-15-6-4-3-5-7-15/h3-7,14,16-19,24,29H,8-12,23H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)/t14-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide?
(3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide has a molecular weight of 447.54 g/mol, XLogP of -1.57, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-N-[(2S,3S)-1-[[(2S)-1-amino-3-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3-N-benzylpiperidine-3,5-dicarboxamide is sourced from PubChem (CID 126693556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).