(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

C35H37N3O4 — CID 177383816

IUPAC(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCOc1ccc(C(O)[C@H](C(=O)N2C(=O)N(C)[C@@H](C)[C@H]2c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H37N3O4/c1-25-31(28-17-11-6-12-18-28)38(35(41)36(25)2)34(40)32(33(39)29-19-21-30(42-3)22-20-29)37(23-26-13-7-4-8-14-26)24-27-15-9-5-10-16-27/h4-22,25,31-33,39H,23-24H2,1-3H3/t25-,31-,32+,33?/m0/s1
InChIKeyPFTJMEZPUUOSKG-HTUVRUIKSA-N
MW563.70 g/mol
LogP5.82
Rot. Bonds10

About (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one

(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (PubChem CID 177383816) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
PubChem CID177383816
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Name(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
SMILESCOc1ccc(C(O)[C@H](C(=O)N2C(=O)N(C)[C@@H](C)[C@H]2c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C35H37N3O4/c1-25-31(28-17-11-6-12-18-28)38(35(41)36(25)2)34(40)32(33(39)29-19-21-30(42-3)22-20-29)37(23-26-13-7-4-8-14-26)24-27-15-9-5-10-16-27/h4-22,25,31-33,39H,23-24H2,1-3H3/t25-,31-,32+,33?/m0/s1
InChIKeyPFTJMEZPUUOSKG-HTUVRUIKSA-N
XLogP5.82
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-1-[(2S,3R)-2-(dibenzylamino)-3-hydroxyhexanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112774
(4S,5R)-1-[(2R,3R)-2-(dibenzylamino)-3-(furan-2-yl)-3-hydroxypropanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 101112776
(4S,5R)-1-(2,2-dibromoacetyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11047406
(4S,5R)-1-[(2S)-2-bromo-4-phenylbutanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 139179430
(4S,5R)-1-(2-bromopropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11110159
(4S,5R)-1-[(2R)-2-(benzylamino)butanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11024926
(4R,5S)-1,5-dimethyl-3-[(2S)-2-methylpentanoyl]-4-phenylimidazolidin-2-one
CID 11098197
N-[2-[(4S,5R)-3,4-dimethyl-2-oxo-5-phenylimidazolidin-1-yl]-2-oxoethyl]-N-formylformamide
CID 101112759
(4S,5R)-1-[(2S)-2-amino-5-methylhex-4-enoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 10686826
(4S,5R)-1-[(4S)-4-hydroxy-4-(4-methoxyphenyl)-3-trimethylsilylbuta-1,2-dienyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11774941
(4S,5R)-1,5-dimethyl-3-[(E)-4-methylpent-2-enoyl]-4-phenylimidazolidin-2-one
CID 11087392
1-(2,2-dimethylpropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 59519611

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The IUPAC name of (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one (CID 177383816) is (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one.
What is the SMILES notation for (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The canonical SMILES for (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is COc1ccc(C(O)[C@H](C(=O)N2C(=O)N(C)[C@@H](C)[C@H]2c2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
The InChIKey is PFTJMEZPUUOSKG-HTUVRUIKSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-25-31(28-17-11-6-12-18-28)38(35(41)36(25)2)34(40)32(33(39)29-19-21-30(42-3)22-20-29)37(23-26-13-7-4-8-14-26)24-27-15-9-5-10-16-27/h4-22,25,31-33,39H,23-24H2,1-3H3/t25-,31-,32+,33?/m0/s1.
What are the key properties of (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one?
(4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one has a molecular weight of 563.70 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-[(2R)-2-(dibenzylamino)-3-hydroxy-3-(4-methoxyphenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one is sourced from PubChem (CID 177383816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).