(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide

C29H49N3O — CID 11496226

IUPAC(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
SMILESCN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1)C(C)C
InChIInChI=1S/C29H49N3O/c1-18(2)26(30-5)27(33)32(7)21-12-14-28(4)20(16-21)8-9-22-24(28)13-15-29-17-31(6)19(3)23(29)10-11-25(22)29/h8,18-19,21-26,30H,9-17H2,1-7H3/t19-,21-,22+,23+,24?,25-,26+,28-,29-/m0/s1
InChIKeyDFTFGLPAHCOAEP-NZELHZIYSA-N
MW455.73 g/mol
LogP4.95
Rot. Bonds4

About (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide

(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide (PubChem CID 11496226) has the molecular formula C29H49N3O and a molecular weight of 455.73 g/mol. Its IUPAC name is (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide.

Molecular Properties

Compound Name(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
PubChem CID11496226
Molecular FormulaC29H49N3O
Molecular Weight455.73 g/mol
Exact Mass455.39
IUPAC Name(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide
SMILESCN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1)C(C)C
InChIInChI=1S/C29H49N3O/c1-18(2)26(30-5)27(33)32(7)21-12-14-28(4)20(16-21)8-9-22-24(28)13-15-29-17-31(6)19(3)23(29)10-11-25(22)29/h8,18-19,21-26,30H,9-17H2,1-7H3/t19-,21-,22+,23+,24?,25-,26+,28-,29-/m0/s1
InChIKeyDFTFGLPAHCOAEP-NZELHZIYSA-N
XLogP4.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide 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

(2R)-N-methyl-2-phenyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 71121280
[3-methyl-1-[methyl-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]-1-oxobutan-2-yl] acetate
CID 59678854
2-hydroxy-N,4-dimethyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)pentanamide
CID 67423562
N-methyl-N-[(1R,2S,5S,6S,9R,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]cyclopropanecarboxamide
CID 25053284
N-methyl-N-[(3R)-4-methyl-2-[methyl-[(1R,2S,5S,6S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]amino]pent-1-en-3-yl]acetamide
CID 59678903
(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl) 3-methyl-2-(methylamino)butanoate
CID 69243824
[4-methyl-1-[methyl-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)amino]-1-oxopentan-2-yl] acetate
CID 67422972
2-amino-3-cyano-N-methyl-N-(6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl)propanamide
CID 67423913
(2R)-2-amino-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11496839
(1S,2R,5S,6S,9R,12R,13S,16R)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
CID 162847174
(2R)-2-acetamido-N-methyl-3-phenyl-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]propanamide
CID 11555566
(1S)-N,3-dimethyl-1-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butane-1-sulfinamide
CID 11562229

Frequently Asked Questions

What is the IUPAC name of (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide?
The IUPAC name of (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide (CID 11496226) is (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide.
What is the SMILES notation for (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide?
The canonical SMILES for (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide is CN[C@@H](C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]24CN(C)[C@@H](C)[C@H]2CC[C@@H]34)C1)C(C)C.
What is the InChIKey of (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide?
The InChIKey is DFTFGLPAHCOAEP-NZELHZIYSA-N. The full InChI is InChI=1S/C29H49N3O/c1-18(2)26(30-5)27(33)32(7)21-12-14-28(4)20(16-21)8-9-22-24(28)13-15-29-17-31(6)19(3)23(29)10-11-25(22)29/h8,18-19,21-26,30H,9-17H2,1-7H3/t19-,21-,22+,23+,24?,25-,26+,28-,29-/m0/s1.
What are the key properties of (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide?
(2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide has a molecular weight of 455.73 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,3-dimethyl-2-(methylamino)-N-[(1R,2S,5S,6S,9R,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]butanamide is sourced from PubChem (CID 11496226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).