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

C23H38N4O2 — CID 57395973

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C23H38N4O2/c1-17(24-5)21(28)26-20(23(2,3)4)22(29)25-19-12-9-14-27(16-19)15-13-18-10-7-6-8-11-18/h6-8,10-11,17,19-20,24H,9,12-16H2,1-5H3,(H,25,29)(H,26,28)/t17-,19-,20+/m0/s1
InChIKeyFGMGPEMCJNZRKA-YSIASYRMSA-N
MW402.58 g/mol
LogP1.95
Rot. Bonds8

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

(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide (PubChem CID 57395973) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide
PubChem CID57395973
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C
InChIInChI=1S/C23H38N4O2/c1-17(24-5)21(28)26-20(23(2,3)4)22(29)25-19-12-9-14-27(16-19)15-13-18-10-7-6-8-11-18/h6-8,10-11,17,19-20,24H,9,12-16H2,1-5H3,(H,25,29)(H,26,28)/t17-,19-,20+/m0/s1
InChIKeyFGMGPEMCJNZRKA-YSIASYRMSA-N
XLogP1.95
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-phenylethyl)piperidin-3-yl]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide (CID 57395973) is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2)C1)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide?
The InChIKey is FGMGPEMCJNZRKA-YSIASYRMSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-17(24-5)21(28)26-20(23(2,3)4)22(29)25-19-12-9-14-27(16-19)15-13-18-10-7-6-8-11-18/h6-8,10-11,17,19-20,24H,9,12-16H2,1-5H3,(H,25,29)(H,26,28)/t17-,19-,20+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide?
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]butanamide has a molecular weight of 402.58 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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-phenylethyl)piperidin-3-yl]butanamide is sourced from PubChem (CID 57395973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).