methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate

C36H55N3O6 — CID 160843672

IUPACmethyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate
SMILESCC[C@@H](CC[C@@H](Cc1cn(C(=O)OC)c2ccc(OC)cc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)(C)C)C(C)=O
InChIInChI=1S/C36H55N3O6/c1-10-26(25(4)40)14-15-29(18-28-22-38(35(43)45-9)32-17-16-30(44-8)20-31(28)32)37-34(42)27(21-36(5,6)7)19-33(41)39-23(2)12-11-13-24(39)3/h16-17,20,22-24,26-27,29H,10-15,18-19,21H2,1-9H3,(H,37,42)/t23-,24+,26-,27-,29-/m0/s1
InChIKeyHQTFDSGZAQWRAQ-NSZWWNRUSA-N
MW625.85 g/mol
LogP6.92
Rot. Bonds13

About methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate

methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate (PubChem CID 160843672) has the molecular formula C36H55N3O6 and a molecular weight of 625.85 g/mol. Its IUPAC name is methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate
PubChem CID160843672
Molecular FormulaC36H55N3O6
Molecular Weight625.85 g/mol
Exact Mass625.41
IUPAC Namemethyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate
SMILESCC[C@@H](CC[C@@H](Cc1cn(C(=O)OC)c2ccc(OC)cc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)(C)C)C(C)=O
InChIInChI=1S/C36H55N3O6/c1-10-26(25(4)40)14-15-29(18-28-22-38(35(43)45-9)32-17-16-30(44-8)20-31(28)32)37-34(42)27(21-36(5,6)7)19-33(41)39-23(2)12-11-13-24(39)3/h16-17,20,22-24,26-27,29H,10-15,18-19,21H2,1-9H3,(H,37,42)/t23-,24+,26-,27-,29-/m0/s1
InChIKeyHQTFDSGZAQWRAQ-NSZWWNRUSA-N
XLogP6.92
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate?
The IUPAC name of methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate (CID 160843672) is methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate is CC[C@@H](CC[C@@H](Cc1cn(C(=O)OC)c2ccc(OC)cc12)NC(=O)[C@@H](CC(=O)N1[C@H](C)CCC[C@@H]1C)CC(C)(C)C)C(C)=O.
What is the InChIKey of methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate?
The InChIKey is HQTFDSGZAQWRAQ-NSZWWNRUSA-N. The full InChI is InChI=1S/C36H55N3O6/c1-10-26(25(4)40)14-15-29(18-28-22-38(35(43)45-9)32-17-16-30(44-8)20-31(28)32)37-34(42)27(21-36(5,6)7)19-33(41)39-23(2)12-11-13-24(39)3/h16-17,20,22-24,26-27,29H,10-15,18-19,21H2,1-9H3,(H,37,42)/t23-,24+,26-,27-,29-/m0/s1.
What are the key properties of methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate?
methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate has a molecular weight of 625.85 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,5S)-2-[[(2R)-2-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-4,4-dimethylpentanoyl]amino]-5-ethyl-6-oxoheptyl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 160843672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).