(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide

C22H37N5O2 — CID 57401197

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C
InChIInChI=1S/C22H37N5O2/c1-16(23-5)20(28)26-19(22(2,3)4)21(29)25-18-7-6-13-27(15-18)14-10-17-8-11-24-12-9-17/h8-9,11-12,16,18-19,23H,6-7,10,13-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1
InChIKeyQHBDOQQBLXFBQV-YTQUADARSA-N
MW403.57 g/mol
LogP1.34
Rot. Bonds8

About (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide

(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide (PubChem CID 57401197) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide
PubChem CID57401197
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C
InChIInChI=1S/C22H37N5O2/c1-16(23-5)20(28)26-19(22(2,3)4)21(29)25-18-7-6-13-27(15-18)14-10-17-8-11-24-12-9-17/h8-9,11-12,16,18-19,23H,6-7,10,13-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1
InChIKeyQHBDOQQBLXFBQV-YTQUADARSA-N
XLogP1.34
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide (CID 57401197) is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccncc2)C1)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide?
The InChIKey is QHBDOQQBLXFBQV-YTQUADARSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-16(23-5)20(28)26-19(22(2,3)4)21(29)25-18-7-6-13-27(15-18)14-10-17-8-11-24-12-9-17/h8-9,11-12,16,18-19,23H,6-7,10,13-15H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-,19+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide?
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide has a molecular weight of 403.57 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-4-ylethyl)piperidin-3-yl]butanamide is sourced from PubChem (CID 57401197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).