1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid

C47H69N7O9S2 — CID 160880672

IUPAC1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC(C(=O)O)C3)ccc2n1CC1CCOCC1.CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1
InChIInChI=1S/C25H38N4O4S.C22H31N3O5S/c1-17(2)26-23(30)19-8-11-28(16-19)34(31,32)20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-33-13-10-18;1-22(2,3)21-23-18-12-17(31(28,29)24-9-6-16(14-24)20(26)27)4-5-19(18)25(21)13-15-7-10-30-11-8-15/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,27)
InChIKeySMZJOAPMJQMLRU-UHFFFAOYSA-N
MW940.24 g/mol
LogP6.15
Rot. Bonds11

About 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid

1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 160880672) has the molecular formula C47H69N7O9S2 and a molecular weight of 940.24 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
PubChem CID160880672
Molecular FormulaC47H69N7O9S2
Molecular Weight940.24 g/mol
Exact Mass939.46
IUPAC Name1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)c1nc2cc(S(=O)(=O)N3CCC(C(=O)O)C3)ccc2n1CC1CCOCC1.CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1
InChIInChI=1S/C25H38N4O4S.C22H31N3O5S/c1-17(2)26-23(30)19-8-11-28(16-19)34(31,32)20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-33-13-10-18;1-22(2,3)21-23-18-12-17(31(28,29)24-9-6-16(14-24)20(26)27)4-5-19(18)25(21)13-15-7-10-30-11-8-15/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,27)
InChIKeySMZJOAPMJQMLRU-UHFFFAOYSA-N
XLogP6.15
TPSA195.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.24
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid (CID 160880672) is 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid is CC(C)(C)c1nc2cc(S(=O)(=O)N3CCC(C(=O)O)C3)ccc2n1CC1CCOCC1.CC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)C1.
What is the InChIKey of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is SMZJOAPMJQMLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O4S.C22H31N3O5S/c1-17(2)26-23(30)19-8-11-28(16-19)34(31,32)20-6-7-22-21(14-20)27-24(25(3,4)5)29(22)15-18-9-12-33-13-10-18;1-22(2,3)21-23-18-12-17(31(28,29)24-9-6-16(14-24)20(26)27)4-5-19(18)25(21)13-15-7-10-30-11-8-15/h6-7,14,17-19H,8-13,15-16H2,1-5H3,(H,26,30);4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,26,27).
What are the key properties of 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid?
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 940.24 g/mol, XLogP of 6.15, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonyl-N-propan-2-ylpyrrolidine-3-carboxamide;1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 160880672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).