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

C36H44N4O4 — CID 44528528

IUPAC3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-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)CNC(C)(C)c3cccc(OC)c3)cc12
InChIInChI=1S/C36H44N4O4/c1-6-25-23-39(4)34-29(25)19-26(20-31(34)40-17-11-16-33(40)42)35(43)38-30(18-24-12-8-7-9-13-24)32(41)22-37-36(2,3)27-14-10-15-28(21-27)44-5/h7-10,12-15,19-21,23,30,32,37,41H,6,11,16-18,22H2,1-5H3,(H,38,43)/t30-,32+/m0/s1
InChIKeyNCGBFKLOKVMVDA-XDFJSJKPSA-N
MW596.77 g/mol
LogP5.10
Rot. Bonds12

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

3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (PubChem CID 44528528) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-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-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide
PubChem CID44528528
Molecular FormulaC36H44N4O4
Molecular Weight596.77 g/mol
Exact Mass596.34
IUPAC Name3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-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)CNC(C)(C)c3cccc(OC)c3)cc12
InChIInChI=1S/C36H44N4O4/c1-6-25-23-39(4)34-29(25)19-26(20-31(34)40-17-11-16-33(40)42)35(43)38-30(18-24-12-8-7-9-13-24)32(41)22-37-36(2,3)27-14-10-15-28(21-27)44-5/h7-10,12-15,19-21,23,30,32,37,41H,6,11,16-18,22H2,1-5H3,(H,38,43)/t30-,32+/m0/s1
InChIKeyNCGBFKLOKVMVDA-XDFJSJKPSA-N
XLogP5.10
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.77
LogP ≤ 55.10
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-[2-(3-methoxyphenyl)propan-2-ylamino]-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-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide (CID 44528528) is 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-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-[2-(3-methoxyphenyl)propan-2-ylamino]-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-[2-(3-methoxyphenyl)propan-2-ylamino]-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)CNC(C)(C)c3cccc(OC)c3)cc12.
What is the InChIKey of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
The InChIKey is NCGBFKLOKVMVDA-XDFJSJKPSA-N. The full InChI is InChI=1S/C36H44N4O4/c1-6-25-23-39(4)34-29(25)19-26(20-31(34)40-17-11-16-33(40)42)35(43)38-30(18-24-12-8-7-9-13-24)32(41)22-37-36(2,3)27-14-10-15-28(21-27)44-5/h7-10,12-15,19-21,23,30,32,37,41H,6,11,16-18,22H2,1-5H3,(H,38,43)/t30-,32+/m0/s1.
What are the key properties of 3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide?
3-ethyl-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide has a molecular weight of 596.77 g/mol, XLogP of 5.10, 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-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-methyl-7-(2-oxopyrrolidin-1-yl)indole-5-carboxamide is sourced from PubChem (CID 44528528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).