(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide

C27H44N4O — CID 167077695

IUPAC(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](CN1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C27H44N4O/c1-21(28-2)27(32)29-25(23-11-7-4-8-12-23)19-31-18-15-24-14-17-30(20-26(24)31)16-13-22-9-5-3-6-10-22/h3,5-6,9-10,21,23-26,28H,4,7-8,11-20H2,1-2H3,(H,29,32)/t21-,24+,25+,26+/m0/s1
InChIKeyJEVSFQOCTUZRAU-XJXBIZEQSA-N
MW440.68 g/mol
LogP3.30
Rot. Bonds9

About (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide (PubChem CID 167077695) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide
PubChem CID167077695
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Name(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](CN1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1
InChIInChI=1S/C27H44N4O/c1-21(28-2)27(32)29-25(23-11-7-4-8-12-23)19-31-18-15-24-14-17-30(20-26(24)31)16-13-22-9-5-3-6-10-22/h3,5-6,9-10,21,23-26,28H,4,7-8,11-20H2,1-2H3,(H,29,32)/t21-,24+,25+,26+/m0/s1
InChIKeyJEVSFQOCTUZRAU-XJXBIZEQSA-N
XLogP3.30
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-[1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 71002009
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(3S)-1-(2-phenylethyl)azepan-3-yl]amino]ethyl]-2-(methylamino)propanamide
CID 57401193
(2S)-N-[(1S)-1-cyclohexyl-2-[methyl-[(3S)-1-(2-phenylethyl)piperidin-3-yl]amino]-2-oxoethyl]-2-(methylamino)propanamide
CID 57395974
N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 68927657
(2S)-N-[(1S)-2-[(3aR,7aS)-6-[2-[3-(ethenylsulfonylamino)phenyl]ethyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 58491563
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[[(1R)-2-(2-phenylethyl)-2-azabicyclo[2.2.1]heptan-6-yl]amino]ethyl]-2-(methylamino)propanamide
CID 171801894
(2R)-N-[(1S)-2-[(3aR,7aS)-7-oxo-6-(2-phenylethyl)-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
CID 11525646
(3S)-4-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3-cyclohexyl-2-ethyl-2-(methylamino)-4-oxobutanamide
CID 140529602
N-[1-cyclohexyl-2-oxo-2-[7-(2-phenylethyl)-2,3,3a,4,5,6-hexahydropyrrolo[2,3-c]azepin-1-yl]ethyl]-2-(methylamino)propanamide
CID 67109365
4-[2-[2-[2-[2-[4-[2-[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzamide
CID 142742947
(2S)-N-[(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)butanamide
CID 11633615
(2S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-amino-2-cyclohexylethanone;(2S,5S)-1-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-2-cyclohexyl-5-(methylamino)hexane-1,4-dione;(3aS,7aS)-6-(2-phenylethyl)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridine;(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;methane;(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 158385796

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide (CID 167077695) is (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](CN1CC[C@H]2CCN(CCc3ccccc3)C[C@H]21)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide?
The InChIKey is JEVSFQOCTUZRAU-XJXBIZEQSA-N. The full InChI is InChI=1S/C27H44N4O/c1-21(28-2)27(32)29-25(23-11-7-4-8-12-23)19-31-18-15-24-14-17-30(20-26(24)31)16-13-22-9-5-3-6-10-22/h3,5-6,9-10,21,23-26,28H,4,7-8,11-20H2,1-2H3,(H,29,32)/t21-,24+,25+,26+/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide has a molecular weight of 440.68 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[(3aR,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-1-yl]-1-cyclohexylethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 167077695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).