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

C24H40N4O3 — CID 57397776

IUPAC(2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C
InChIInChI=1S/C24H40N4O3/c1-17(25-5)22(29)27-21(24(2,3)4)23(30)26-19-11-9-14-28(16-19)15-13-18-10-7-8-12-20(18)31-6/h7-8,10,12,17,19,21,25H,9,11,13-16H2,1-6H3,(H,26,30)(H,27,29)/t17-,19-,21+/m0/s1
InChIKeyUYPSMBAVTSRKEO-HFSMHLIXSA-N
MW432.61 g/mol
LogP1.96
Rot. Bonds9

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

(2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (PubChem CID 57397776) has the molecular formula C24H40N4O3 and a molecular weight of 432.61 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
PubChem CID57397776
Molecular FormulaC24H40N4O3
Molecular Weight432.61 g/mol
Exact Mass432.31
IUPAC Name(2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C
InChIInChI=1S/C24H40N4O3/c1-17(25-5)22(29)27-21(24(2,3)4)23(30)26-19-11-9-14-28(16-19)15-13-18-10-7-8-12-20(18)31-6/h7-8,10,12,17,19,21,25H,9,11,13-16H2,1-6H3,(H,26,30)(H,27,29)/t17-,19-,21+/m0/s1
InChIKeyUYPSMBAVTSRKEO-HFSMHLIXSA-N
XLogP1.96
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide (CID 57397776) is (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2OC)C1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
The InChIKey is UYPSMBAVTSRKEO-HFSMHLIXSA-N. The full InChI is InChI=1S/C24H40N4O3/c1-17(25-5)22(29)27-21(24(2,3)4)23(30)26-19-11-9-14-28(16-19)15-13-18-10-7-8-12-20(18)31-6/h7-8,10,12,17,19,21,25H,9,11,13-16H2,1-6H3,(H,26,30)(H,27,29)/t17-,19-,21+/m0/s1.
What are the key properties of (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide?
(2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide has a molecular weight of 432.61 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanamide is sourced from PubChem (CID 57397776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).