[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate

C25H36N2O3 — CID 177367017

IUPAC[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C25H36N2O3/c1-5-16(2)23(26-17(3)28)24(29)30-19-10-9-18-14-22-20-8-6-7-11-25(20,21(18)15-19)12-13-27(22)4/h9-10,15-16,20,22-23H,5-8,11-14H2,1-4H3,(H,26,28)/t16-,20+,22-,23-,25-/m0/s1
InChIKeySMRVDWRJLLDFTR-LTXMZLJDSA-N
MW412.57 g/mol
LogP3.83
Rot. Bonds5

About [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate

[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate (PubChem CID 177367017) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate.

Molecular Properties

Compound Name[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
PubChem CID177367017
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIInChI=1S/C25H36N2O3/c1-5-16(2)23(26-17(3)28)24(29)30-19-10-9-18-14-22-20-8-6-7-11-25(20,21(18)15-19)12-13-27(22)4/h9-10,15-16,20,22-23H,5-8,11-14H2,1-4H3,(H,26,28)/t16-,20+,22-,23-,25-/m0/s1
InChIKeySMRVDWRJLLDFTR-LTXMZLJDSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate with MolForge

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Related Compounds

[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
CID 142456795
4-[[3-methyl-1-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 142456703
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate
CID 161072913
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,9R)-4-butoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 21458229
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrochloride
CID 163369553
CID 156874487
CID 156874487

Frequently Asked Questions

What is the IUPAC name of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate?
The IUPAC name of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate (CID 177367017) is [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate.
What is the SMILES notation for [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate?
The canonical SMILES for [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate is CC[C@H](C)[C@H](NC(C)=O)C(=O)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.
What is the InChIKey of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate?
The InChIKey is SMRVDWRJLLDFTR-LTXMZLJDSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-5-16(2)23(26-17(3)28)24(29)30-19-10-9-18-14-22-20-8-6-7-11-25(20,21(18)15-19)12-13-27(22)4/h9-10,15-16,20,22-23H,5-8,11-14H2,1-4H3,(H,26,28)/t16-,20+,22-,23-,25-/m0/s1.
What are the key properties of [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate?
[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate has a molecular weight of 412.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] (2S,3S)-2-acetamido-3-methylpentanoate is sourced from PubChem (CID 177367017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).