methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate

C25H33N3O3 — CID 99962839

IUPACmethyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-31-24(29)22(17-8-3-2-4-9-17)26-25(30)28-13-7-10-18-14-19-15-20(23(18)28)16-27-12-6-5-11-21(19)27/h2-4,8-9,14,19-23H,5-7,10-13,15-16H2,1H3,(H,26,30)/t19-,20-,21-,22+,23-/m0/s1
InChIKeyAWTTZWCCGXRIMO-FADBTOOJSA-N
MW423.56 g/mol
LogP3.51
Rot. Bonds3

About methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate (PubChem CID 99962839) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate
PubChem CID99962839
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Namemethyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-31-24(29)22(17-8-3-2-4-9-17)26-25(30)28-13-7-10-18-14-19-15-20(23(18)28)16-27-12-6-5-11-21(19)27/h2-4,8-9,14,19-23H,5-7,10-13,15-16H2,1H3,(H,26,30)/t19-,20-,21-,22+,23-/m0/s1
InChIKeyAWTTZWCCGXRIMO-FADBTOOJSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
(1S)-N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171364175
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
methyl 4-[[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]benzoate
CID 98894235
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 135638027
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
CID 102564474
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(1-methylindol-3-yl)propan-1-one
CID 154808921

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate (CID 99962839) is methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)N1CCCC2=C[C@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]21)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is AWTTZWCCGXRIMO-FADBTOOJSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-31-24(29)22(17-8-3-2-4-9-17)26-25(30)28-13-7-10-18-14-19-15-20(23(18)28)16-27-12-6-5-11-21(19)27/h2-4,8-9,14,19-23H,5-7,10-13,15-16H2,1H3,(H,26,30)/t19-,20-,21-,22+,23-/m0/s1.
What are the key properties of methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 423.56 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 99962839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).