(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'}

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

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Related Compounds

2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
(2R)-2-[3H-benzimidazol-5-ylmethyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 18337563
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylmethoxybutanamide
CID 18164733
benzyl (2R)-2-[[2-[2-[benzyl(methyl)amino]-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoate
CID 67585528
(2R)-2-[[2-[2-(benzylamino)-2-oxoethyl]-4-methoxyphenyl]sulfonylamino]-3-methylbutanoic acid
CID 67584999
(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid
CID 140988677
4-(3H-benzimidazol-5-yl)-3-methyl-4-oxo-N-(4-phenoxyphenyl)-2-(phenylmethoxymethyl)butanamide
CID 91006864
(2R)-N-ethoxy-3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 30690800
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55940395
benzyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-phenylpropanoate
CID 91411515
2-fluoro-N-[(2S)-1-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-1-oxopropan-2-yl]benzenesulfonamide
CID 24553905

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).