[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

C46H56N10O8S2 — CID 134511719

IUPAC[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(COOCc2cc3nc4n(c3cc2S(C)(=O)=O)CCN(c2ncc(CO)c(C3CC3)n2)[C@@H]4C(C)C)c(C2CC2)n1
InChIInChI=1S/C46H56N10O8S2/c1-25(2)41-43-49-33-15-29(21-57)37(65(5,59)60)17-35(33)53(43)11-14-56(41)46-48-20-32(40(52-46)28-9-10-28)24-64-63-23-30-16-34-36(18-38(30)66(6,61)62)54-12-13-55(42(26(3)4)44(54)50-34)45-47-19-31(22-58)39(51-45)27-7-8-27/h15-20,25-28,41-42,57-58H,7-14,21-24H2,1-6H3/t41-,42+/m0/s1
InChIKeyNKXZGZNBXRHWLW-ACEXITHZSA-N
MW941.15 g/mol
LogP5.60
Rot. Bonds15

About [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol

[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (PubChem CID 134511719) has the molecular formula C46H56N10O8S2 and a molecular weight of 941.15 g/mol. Its IUPAC name is [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.

Molecular Properties

Compound Name[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
PubChem CID134511719
Molecular FormulaC46H56N10O8S2
Molecular Weight941.15 g/mol
Exact Mass940.37
IUPAC Name[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol
SMILESCC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(COOCc2cc3nc4n(c3cc2S(C)(=O)=O)CCN(c2ncc(CO)c(C3CC3)n2)[C@@H]4C(C)C)c(C2CC2)n1
InChIInChI=1S/C46H56N10O8S2/c1-25(2)41-43-49-33-15-29(21-57)37(65(5,59)60)17-35(33)53(43)11-14-56(41)46-48-20-32(40(52-46)28-9-10-28)24-64-63-23-30-16-34-36(18-38(30)66(6,61)62)54-12-13-55(42(26(3)4)44(54)50-34)45-47-19-31(22-58)39(51-45)27-7-8-27/h15-20,25-28,41-42,57-58H,7-14,21-24H2,1-6H3/t41-,42+/m0/s1
InChIKeyNKXZGZNBXRHWLW-ACEXITHZSA-N
XLogP5.60
TPSA220.88 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.15
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The IUPAC name of [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol (CID 134511719) is [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol.
What is the SMILES notation for [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The canonical SMILES for [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is CC(C)[C@H]1c2nc3cc(CO)c(S(C)(=O)=O)cc3n2CCN1c1ncc(COOCc2cc3nc4n(c3cc2S(C)(=O)=O)CCN(c2ncc(CO)c(C3CC3)n2)[C@@H]4C(C)C)c(C2CC2)n1.
What is the InChIKey of [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
The InChIKey is NKXZGZNBXRHWLW-ACEXITHZSA-N. The full InChI is InChI=1S/C46H56N10O8S2/c1-25(2)41-43-49-33-15-29(21-57)37(65(5,59)60)17-35(33)53(43)11-14-56(41)46-48-20-32(40(52-46)28-9-10-28)24-64-63-23-30-16-34-36(18-38(30)66(6,61)62)54-12-13-55(42(26(3)4)44(54)50-34)45-47-19-31(22-58)39(51-45)27-7-8-27/h15-20,25-28,41-42,57-58H,7-14,21-24H2,1-6H3/t41-,42+/m0/s1.
What are the key properties of [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol?
[(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol has a molecular weight of 941.15 g/mol, XLogP of 5.60, 15 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-cyclopropyl-5-[[(1R)-2-[4-cyclopropyl-5-(hydroxymethyl)pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methylperoxymethyl]pyrimidin-2-yl]-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl]methanol is sourced from PubChem (CID 134511719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).