1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide

C33H38N4O4 — CID 44526776

IUPAC1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
InChIInChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1
InChIKeyBARAICYUEPEIRD-QCENPCRXSA-N
MW554.69 g/mol
LogP4.29
Rot. Bonds12

About 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide

1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (PubChem CID 44526776) has the molecular formula C33H38N4O4 and a molecular weight of 554.69 g/mol. Its IUPAC name is 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
PubChem CID44526776
Molecular FormulaC33H38N4O4
Molecular Weight554.69 g/mol
Exact Mass554.29
IUPAC Name1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide
SMILESCCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
InChIInChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1
InChIKeyBARAICYUEPEIRD-QCENPCRXSA-N
XLogP4.29
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide (CID 44526776) is 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21.
What is the InChIKey of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
The InChIKey is BARAICYUEPEIRD-QCENPCRXSA-N. The full InChI is InChI=1S/C33H38N4O4/c1-3-36-16-14-27-29(36)19-25(20-30(27)37-15-8-13-32(37)39)33(40)35-28(18-23-9-5-4-6-10-23)31(38)22-34-21-24-11-7-12-26(17-24)41-2/h4-7,9-12,14,16-17,19-20,28,31,34,38H,3,8,13,15,18,21-22H2,1-2H3,(H,35,40)/t28-,31+/m0/s1.
What are the key properties of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide?
1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-(2-oxopyrrolidin-1-yl)indole-6-carboxamide is sourced from PubChem (CID 44526776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).