4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C28H38N6O4 — CID 118883230

IUPAC4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCNCC(CN)[C@H]1[C@@H](c2ccccc2)N=C(c2ccc(OC)cc2OC(C)C)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C28H38N6O4/c1-18(2)38-23-14-21(37-4)10-11-22(23)27-32-25(19-8-6-5-7-9-19)26(20(15-29)16-30-3)34(27)28(36)33-13-12-31-24(35)17-33/h5-11,14,18,20,25-26,30H,12-13,15-17,29H2,1-4H3,(H,31,35)/t20?,25-,26+/m1/s1
InChIKeyFYEFSGYUEVZRTE-KDVIAZGZSA-N
MW522.65 g/mol
LogP2.00
Rot. Bonds9

About 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 118883230) has the molecular formula C28H38N6O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID118883230
Molecular FormulaC28H38N6O4
Molecular Weight522.65 g/mol
Exact Mass522.30
IUPAC Name4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCNCC(CN)[C@H]1[C@@H](c2ccccc2)N=C(c2ccc(OC)cc2OC(C)C)N1C(=O)N1CCNC(=O)C1
InChIInChI=1S/C28H38N6O4/c1-18(2)38-23-14-21(37-4)10-11-22(23)27-32-25(19-8-6-5-7-9-19)26(20(15-29)16-30-3)34(27)28(36)33-13-12-31-24(35)17-33/h5-11,14,18,20,25-26,30H,12-13,15-17,29H2,1-4H3,(H,31,35)/t20?,25-,26+/m1/s1
InChIKeyFYEFSGYUEVZRTE-KDVIAZGZSA-N
XLogP2.00
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 118883230) is 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CNCC(CN)[C@H]1[C@@H](c2ccccc2)N=C(c2ccc(OC)cc2OC(C)C)N1C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is FYEFSGYUEVZRTE-KDVIAZGZSA-N. The full InChI is InChI=1S/C28H38N6O4/c1-18(2)38-23-14-21(37-4)10-11-22(23)27-32-25(19-8-6-5-7-9-19)26(20(15-29)16-30-3)34(27)28(36)33-13-12-31-24(35)17-33/h5-11,14,18,20,25-26,30H,12-13,15-17,29H2,1-4H3,(H,31,35)/t20?,25-,26+/m1/s1.
What are the key properties of 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 522.65 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-5-[1-amino-3-(methylamino)propan-2-yl]-2-(4-methoxy-2-propan-2-yloxyphenyl)-4-phenyl-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 118883230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).