(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

C32H47N3O — CID 11496839

IUPAC(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
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H](N)Cc6ccccc6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C32H47N3O/c1-21-26-12-13-28-25-11-10-23-19-24(35(4)30(36)29(33)18-22-8-6-5-7-9-22)14-16-31(23,2)27(25)15-17-32(26,28)20-34(21)3/h5-10,21,24-29H,11-20,33H2,1-4H3/t21-,24-,25+,26+,27?,28-,29+,31-,32-/m0/s1
InChIKeyLPARPGAQDLJMEN-CAQKRJHLSA-N
MW489.75 g/mol
LogP5.28
Rot. Bonds4

About (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

(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 (PubChem CID 11496839) has the molecular formula C32H47N3O and a molecular weight of 489.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11496839
Molecular FormulaC32H47N3O
Molecular Weight489.75 g/mol
Exact Mass489.37
IUPAC Name(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
SMILESC[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H](N)Cc6ccccc6)CC[C@]5(C)C4CC[C@]23CN1C
InChIInChI=1S/C32H47N3O/c1-21-26-12-13-28-25-11-10-23-19-24(35(4)30(36)29(33)18-22-8-6-5-7-9-22)14-16-31(23,2)27(25)15-17-32(26,28)20-34(21)3/h5-10,21,24-29H,11-20,33H2,1-4H3/t21-,24-,25+,26+,27?,28-,29+,31-,32-/m0/s1
InChIKeyLPARPGAQDLJMEN-CAQKRJHLSA-N
XLogP5.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(2S)-1-[methyl-[(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]amino]-1-oxo-3-phenylpropan-2-yl] acetate
CID 11562822
(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
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)-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
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
[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
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
(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
[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
4-chloro-N-methyl-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]benzamide
CID 11540263
3-hydroxypropyl N-methyl-N-[(1R,2S,5S,6S,12S,13R,16S)-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-yl]carbamate
CID 59678794
N-methyl-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]-1,2-oxazole-5-carboxamide
CID 11510429

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)[C@H](N)Cc6ccccc6)CC[C@]5(C)C4CC[C@]23CN1C.
What is the InChIKey of (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?
The InChIKey is LPARPGAQDLJMEN-CAQKRJHLSA-N. The full InChI is InChI=1S/C32H47N3O/c1-21-26-12-13-28-25-11-10-23-19-24(35(4)30(36)29(33)18-22-8-6-5-7-9-22)14-16-31(23,2)27(25)15-17-32(26,28)20-34(21)3/h5-10,21,24-29H,11-20,33H2,1-4H3/t21-,24-,25+,26+,27?,28-,29+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.75 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11496839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).