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

C31H39N5O4 — CID 24801864

IUPAC(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCOc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1
InChIInChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
InChIKeyMCBWJRZWLSXSBN-YTCPBCGMSA-N
MW545.68 g/mol
LogP2.53
Rot. Bonds13

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

(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide (PubChem CID 24801864) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide
PubChem CID24801864
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide
SMILESCOc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1
InChIInChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1
InChIKeyMCBWJRZWLSXSBN-YTCPBCGMSA-N
XLogP2.53
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The IUPAC name of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide (CID 24801864) is (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide.
What is the SMILES notation for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The canonical SMILES for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide is COc1cccc(CN2C[C@@H](C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(N(C)C)c3)NC2=O)c1.
What is the InChIKey of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
The InChIKey is MCBWJRZWLSXSBN-YTCPBCGMSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-35(2)25-13-7-11-23(15-25)18-32-19-29(37)27(17-22-9-5-4-6-10-22)33-30(38)28-21-36(31(39)34-28)20-24-12-8-14-26(16-24)40-3/h4-16,27-29,32,37H,17-21H2,1-3H3,(H,33,38)(H,34,39)/t27-,28-,29+/m0/s1.
What are the key properties of (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide?
(4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide has a molecular weight of 545.68 g/mol, XLogP of 2.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(2S,3R)-4-[[3-(dimethylamino)phenyl]methylamino]-3-hydroxy-1-phenylbutan-2-yl]-1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carboxamide is sourced from PubChem (CID 24801864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).