(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide

C27H30N4O5S — CID 57197479

IUPAC(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NOCc2ccccc2)C(C)C)c(Cc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C27H30N4O5S/c1-18(2)26(27(32)30-36-16-19-7-5-4-6-8-19)31-37(33,34)25-12-10-22(35-3)15-21(25)13-20-9-11-23-24(14-20)29-17-28-23/h4-12,14-15,17-18,26,31H,13,16H2,1-3H3,(H,28,29)(H,30,32)/t26-/m1/s1
InChIKeyRJSJXUQXKZDOEV-AREMUKBSSA-N
MW522.63 g/mol
LogP3.71
Rot. Bonds11

About (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide

(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide (PubChem CID 57197479) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
PubChem CID57197479
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NOCc2ccccc2)C(C)C)c(Cc2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C27H30N4O5S/c1-18(2)26(27(32)30-36-16-19-7-5-4-6-8-19)31-37(33,34)25-12-10-22(35-3)15-21(25)13-20-9-11-23-24(14-20)29-17-28-23/h4-12,14-15,17-18,26,31H,13,16H2,1-3H3,(H,28,29)(H,30,32)/t26-/m1/s1
InChIKeyRJSJXUQXKZDOEV-AREMUKBSSA-N
XLogP3.71
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide?
The IUPAC name of (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide (CID 57197479) is (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide.
What is the SMILES notation for (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide?
The canonical SMILES for (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide is COc1ccc(S(=O)(=O)N[C@@H](C(=O)NOCc2ccccc2)C(C)C)c(Cc2ccc3nc[nH]c3c2)c1.
What is the InChIKey of (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide?
The InChIKey is RJSJXUQXKZDOEV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-18(2)26(27(32)30-36-16-19-7-5-4-6-8-19)31-37(33,34)25-12-10-22(35-3)15-21(25)13-20-9-11-23-24(14-20)29-17-28-23/h4-12,14-15,17-18,26,31H,13,16H2,1-3H3,(H,28,29)(H,30,32)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide?
(2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide has a molecular weight of 522.63 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3H-benzimidazol-5-ylmethyl)-4-methoxyphenyl]sulfonylamino]-3-methyl-N-phenylmethoxybutanamide is sourced from PubChem (CID 57197479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).