methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate

C26H36N2O5 — CID 71731208

IUPACmethyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13
InChIInChI=1S/C26H36N2O5/c1-15(2)11-21(25(31)33-5)27-24(30)23-16(3)14-26-19-9-8-18(32-4)12-17(19)7-6-10-28(26)22(29)13-20(23)26/h8-9,12,15-16,20-21,23H,6-7,10-11,13-14H2,1-5H3,(H,27,30)/t16-,20-,21-,23+,26-/m0/s1
InChIKeyDFQCILCTDATPFZ-WXKZCRHYSA-N
MW456.58 g/mol
LogP3.05
Rot. Bonds6

About methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate (PubChem CID 71731208) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate
PubChem CID71731208
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Namemethyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13
InChIInChI=1S/C26H36N2O5/c1-15(2)11-21(25(31)33-5)27-24(30)23-16(3)14-26-19-9-8-18(32-4)12-17(19)7-6-10-28(26)22(29)13-20(23)26/h8-9,12,15-16,20-21,23H,6-7,10-11,13-14H2,1-5H3,(H,27,30)/t16-,20-,21-,23+,26-/m0/s1
InChIKeyDFQCILCTDATPFZ-WXKZCRHYSA-N
XLogP3.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate (CID 71731208) is methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1[C@@H](C)C[C@@]23c4ccc(OC)cc4CCCN2C(=O)C[C@@H]13.
What is the InChIKey of methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate?
The InChIKey is DFQCILCTDATPFZ-WXKZCRHYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-15(2)11-21(25(31)33-5)27-24(30)23-16(3)14-26-19-9-8-18(32-4)12-17(19)7-6-10-28(26)22(29)13-20(23)26/h8-9,12,15-16,20-21,23H,6-7,10-11,13-14H2,1-5H3,(H,27,30)/t16-,20-,21-,23+,26-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate has a molecular weight of 456.58 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,14S,15R,16S)-5-methoxy-16-methyl-12-oxo-11-azatetracyclo[9.6.0.01,14.02,7]heptadeca-2(7),3,5-triene-15-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 71731208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).