1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one

C44H56N10O4 — CID 59372545

IUPAC1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N5CCCNC5=O)[nH]4)cc3)cc2)[nH]1)N1CCCNC1=O
InChIInChI=1S/C44H56N10O4/c1-27(2)37(53-23-7-19-45-43(53)57)41(55)51-21-5-9-35(51)39-47-25-33(49-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-26-48-40(50-34)36-10-6-22-52(36)42(56)38(28(3)4)54-24-8-20-46-44(54)58/h11-18,25-28,35-38H,5-10,19-24H2,1-4H3,(H,45,57)(H,46,58)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1
InChIKeySXSIWIHWOMOLET-ZQWQDMLBSA-N
MW789.00 g/mol
LogP6.34
Rot. Bonds11

About 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one

1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one (PubChem CID 59372545) has the molecular formula C44H56N10O4 and a molecular weight of 789.00 g/mol. Its IUPAC name is 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one.

Molecular Properties

Compound Name1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one
PubChem CID59372545
Molecular FormulaC44H56N10O4
Molecular Weight789.00 g/mol
Exact Mass788.45
IUPAC Name1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N5CCCNC5=O)[nH]4)cc3)cc2)[nH]1)N1CCCNC1=O
InChIInChI=1S/C44H56N10O4/c1-27(2)37(53-23-7-19-45-43(53)57)41(55)51-21-5-9-35(51)39-47-25-33(49-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-26-48-40(50-34)36-10-6-22-52(36)42(56)38(28(3)4)54-24-8-20-46-44(54)58/h11-18,25-28,35-38H,5-10,19-24H2,1-4H3,(H,45,57)(H,46,58)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1
InChIKeySXSIWIHWOMOLET-ZQWQDMLBSA-N
XLogP6.34
TPSA162.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.00
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one?
The IUPAC name of 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one (CID 59372545) is 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one.
What is the SMILES notation for 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one?
The canonical SMILES for 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one is CC(C)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N5CCCNC5=O)[nH]4)cc3)cc2)[nH]1)N1CCCNC1=O.
What is the InChIKey of 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one?
The InChIKey is SXSIWIHWOMOLET-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H56N10O4/c1-27(2)37(53-23-7-19-45-43(53)57)41(55)51-21-5-9-35(51)39-47-25-33(49-39)31-15-11-29(12-16-31)30-13-17-32(18-14-30)34-26-48-40(50-34)36-10-6-22-52(36)42(56)38(28(3)4)54-24-8-20-46-44(54)58/h11-18,25-28,35-38H,5-10,19-24H2,1-4H3,(H,45,57)(H,46,58)(H,47,49)(H,48,50)/t35-,36-,37-,38-/m0/s1.
What are the key properties of 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one?
1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one has a molecular weight of 789.00 g/mol, XLogP of 6.34, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-methyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,3-diazinan-2-one is sourced from PubChem (CID 59372545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).