(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide

C34H38N4O4 — CID 11671352

IUPAC(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)[C@@](C)(NC(=O)CCc3c[nH]c4ccccc34)CC[C@H]2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(37-31(39)17-14-26-22-36-29-11-7-6-10-28(26)29)20-18-30(32(40)35-21-19-24-8-4-3-5-9-24)38(33(34)41)23-25-12-15-27(42-2)16-13-25/h3-13,15-16,22,30,36H,14,17-21,23H2,1-2H3,(H,35,40)(H,37,39)/t30-,34-/m0/s1
InChIKeyMYNOLAKREPYPLK-NHZFLZHXSA-N
MW566.70 g/mol
LogP4.53
Rot. Bonds11

About (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide

(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide (PubChem CID 11671352) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide
PubChem CID11671352
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Name(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide
SMILESCOc1ccc(CN2C(=O)[C@@](C)(NC(=O)CCc3c[nH]c4ccccc34)CC[C@H]2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C34H38N4O4/c1-34(37-31(39)17-14-26-22-36-29-11-7-6-10-28(26)29)20-18-30(32(40)35-21-19-24-8-4-3-5-9-24)38(33(34)41)23-25-12-15-27(42-2)16-13-25/h3-13,15-16,22,30,36H,14,17-21,23H2,1-2H3,(H,35,40)(H,37,39)/t30-,34-/m0/s1
InChIKeyMYNOLAKREPYPLK-NHZFLZHXSA-N
XLogP4.53
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide?
The IUPAC name of (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide (CID 11671352) is (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide is COc1ccc(CN2C(=O)[C@@](C)(NC(=O)CCc3c[nH]c4ccccc34)CC[C@H]2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide?
The InChIKey is MYNOLAKREPYPLK-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(37-31(39)17-14-26-22-36-29-11-7-6-10-28(26)29)20-18-30(32(40)35-21-19-24-8-4-3-5-9-24)38(33(34)41)23-25-12-15-27(42-2)16-13-25/h3-13,15-16,22,30,36H,14,17-21,23H2,1-2H3,(H,35,40)(H,37,39)/t30-,34-/m0/s1.
What are the key properties of (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide?
(2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide has a molecular weight of 566.70 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[3-(1H-indol-3-yl)propanoylamino]-1-[(4-methoxyphenyl)methyl]-5-methyl-6-oxo-N-(2-phenylethyl)piperidine-2-carboxamide is sourced from PubChem (CID 11671352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).