[(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

C34H48N2O3 — CID 11562822

IUPAC[(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
SMILESCC(=O)O[C@@H](Cc1ccccc1)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
InChIInChI=1S/C34H48N2O3/c1-22-28-13-14-30-27-12-11-25-20-26(15-17-33(25,3)29(27)16-18-34(28,30)21-35(22)4)36(5)32(38)31(39-23(2)37)19-24-9-7-6-8-10-24/h6-11,22,26-31H,12-21H2,1-5H3/t22-,26-,27+,28+,29?,30-,31-,33-,34-/m0/s1
InChIKeyATMKAZVKOSRAGN-BFSOWSDHSA-N
MW532.77 g/mol
LogP5.88
Rot. Bonds5

About [(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

[(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 (PubChem CID 11562822) has the molecular formula C34H48N2O3 and a molecular weight of 532.77 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11562822
Molecular FormulaC34H48N2O3
Molecular Weight532.77 g/mol
Exact Mass532.37
IUPAC Name[(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
SMILESCC(=O)O[C@@H](Cc1ccccc1)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
InChIInChI=1S/C34H48N2O3/c1-22-28-13-14-30-27-12-11-25-20-26(15-17-33(25,3)29(27)16-18-34(28,30)21-35(22)4)36(5)32(38)31(39-23(2)37)19-24-9-7-6-8-10-24/h6-11,22,26-31H,12-21H2,1-5H3/t22-,26-,27+,28+,29?,30-,31-,33-,34-/m0/s1
InChIKeyATMKAZVKOSRAGN-BFSOWSDHSA-N
XLogP5.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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
(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
(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
[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
(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
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
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
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
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
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H](Cc1ccccc1)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.
What is the InChIKey of [(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?
The InChIKey is ATMKAZVKOSRAGN-BFSOWSDHSA-N. The full InChI is InChI=1S/C34H48N2O3/c1-22-28-13-14-30-27-12-11-25-20-26(15-17-33(25,3)29(27)16-18-34(28,30)21-35(22)4)36(5)32(38)31(39-23(2)37)19-24-9-7-6-8-10-24/h6-11,22,26-31H,12-21H2,1-5H3/t22-,26-,27+,28+,29?,30-,31-,33-,34-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 532.77 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11562822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).