3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

C34H40N4O4 — CID 44528527

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
SMILESCCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc12
InChIInChI=1S/C34H40N4O4/c1-4-25-22-37(2)33-28(25)18-26(19-30(33)38-15-9-14-32(38)40)34(41)36-29(17-23-10-6-5-7-11-23)31(39)21-35-20-24-12-8-13-27(16-24)42-3/h5-8,10-13,16,18-19,22,29,31,35,39H,4,9,14-15,17,20-21H2,1-3H3,(H,36,41)/t29-,31+/m0/s1
InChIKeyOQTGOZBFOQDYDL-IGYGKHONSA-N
MW568.72 g/mol
LogP4.37
Rot. Bonds12

About 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (PubChem CID 44528527) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
PubChem CID44528527
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
SMILESCCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc12
InChIInChI=1S/C34H40N4O4/c1-4-25-22-37(2)33-28(25)18-26(19-30(33)38-15-9-14-32(38)40)34(41)36-29(17-23-10-6-5-7-11-23)31(39)21-35-20-24-12-8-13-27(16-24)42-3/h5-8,10-13,16,18-19,22,29,31,35,39H,4,9,14-15,17,20-21H2,1-3H3,(H,36,41)/t29-,31+/m0/s1
InChIKeyOQTGOZBFOQDYDL-IGYGKHONSA-N
XLogP4.37
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (CID 44528527) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc12.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The InChIKey is OQTGOZBFOQDYDL-IGYGKHONSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-4-25-22-37(2)33-28(25)18-26(19-30(33)38-15-9-14-32(38)40)34(41)36-29(17-23-10-6-5-7-11-23)31(39)21-35-20-24-12-8-13-27(16-24)42-3/h5-8,10-13,16,18-19,22,29,31,35,39H,4,9,14-15,17,20-21H2,1-3H3,(H,36,41)/t29-,31+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is sourced from PubChem (CID 44528527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).