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

C24H40N4O2 — CID 57399438

IUPAC(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C
InChIInChI=1S/C24H40N4O2/c1-17-9-11-19(12-10-17)13-15-28-14-7-8-20(16-28)26-23(30)21(24(3,4)5)27-22(29)18(2)25-6/h9-12,18,20-21,25H,7-8,13-16H2,1-6H3,(H,26,30)(H,27,29)/t18-,20-,21+/m0/s1
InChIKeySDGMUWHPAOSSST-SESVDKBCSA-N
MW416.61 g/mol
LogP2.26
Rot. Bonds8

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

(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide (PubChem CID 57399438) has the molecular formula C24H40N4O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide
PubChem CID57399438
Molecular FormulaC24H40N4O2
Molecular Weight416.61 g/mol
Exact Mass416.32
IUPAC Name(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C
InChIInChI=1S/C24H40N4O2/c1-17-9-11-19(12-10-17)13-15-28-14-7-8-20(16-28)26-23(30)21(24(3,4)5)27-22(29)18(2)25-6/h9-12,18,20-21,25H,7-8,13-16H2,1-6H3,(H,26,30)(H,27,29)/t18-,20-,21+/m0/s1
InChIKeySDGMUWHPAOSSST-SESVDKBCSA-N
XLogP2.26
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.26
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-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide?
The IUPAC name of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide (CID 57399438) is (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide?
The canonical SMILES for (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(C)cc2)C1)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide?
The InChIKey is SDGMUWHPAOSSST-SESVDKBCSA-N. The full InChI is InChI=1S/C24H40N4O2/c1-17-9-11-19(12-10-17)13-15-28-14-7-8-20(16-28)26-23(30)21(24(3,4)5)27-22(29)18(2)25-6/h9-12,18,20-21,25H,7-8,13-16H2,1-6H3,(H,26,30)(H,27,29)/t18-,20-,21+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide?
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-[2-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide has a molecular weight of 416.61 g/mol, XLogP of 2.26, 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-(4-methylphenyl)ethyl]piperidin-3-yl]butanamide is sourced from PubChem (CID 57399438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).