(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide

C30H37N5O3 — CID 25232084

IUPAC(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIInChI=1S/C30H37N5O3/c1-34(2)25-15-9-14-24(16-25)18-31-19-28(36)26(17-22-10-5-3-6-11-22)32-29(37)27-21-35(30(38)33-27)20-23-12-7-4-8-13-23/h3-16,26-28,31,36H,17-21H2,1-2H3,(H,32,37)(H,33,38)/t26-,27-,28+/m0/s1
InChIKeyXJUSYKPBTXPUAH-HZFUHODCSA-N
MW515.66 g/mol
LogP2.52
Rot. Bonds12

About (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide

(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 25232084) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
PubChem CID25232084
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide
SMILESCN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1
InChIInChI=1S/C30H37N5O3/c1-34(2)25-15-9-14-24(16-25)18-31-19-28(36)26(17-22-10-5-3-6-11-22)32-29(37)27-21-35(30(38)33-27)20-23-12-7-4-8-13-23/h3-16,26-28,31,36H,17-21H2,1-2H3,(H,32,37)(H,33,38)/t26-,27-,28+/m0/s1
InChIKeyXJUSYKPBTXPUAH-HZFUHODCSA-N
XLogP2.52
TPSA96.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide (CID 25232084) is (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide is CN(C)c1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(Cc3ccccc3)C(=O)N2)c1.
What is the InChIKey of (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is XJUSYKPBTXPUAH-HZFUHODCSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-34(2)25-15-9-14-24(16-25)18-31-19-28(36)26(17-22-10-5-3-6-11-22)32-29(37)27-21-35(30(38)33-27)20-23-12-7-4-8-13-23/h3-16,26-28,31,36H,17-21H2,1-2H3,(H,32,37)(H,33,38)/t26-,27-,28+/m0/s1.
What are the key properties of (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide?
(4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 2.52, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 25232084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).