3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid

C30H40N6O8S2 — CID 20770398

IUPAC3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid
SMILESC[C@H](Cn1c(SCCN2CCOCC2)nc2ccccc21)Oc1cc(NC(=O)CN(C)C)ccc1S(=O)(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C30H40N6O8S2/c1-21(18-36-25-7-5-4-6-24(25)32-30(36)45-15-12-35-10-13-43-14-11-35)44-26-16-22(31-28(38)19-34(2)3)8-9-27(26)46(41,42)33-23(20-37)17-29(39)40/h4-9,16,20-21,23,33H,10-15,17-19H2,1-3H3,(H,31,38)(H,39,40)/t21-,23?/m1/s1
InChIKeyZAQFRAZJKZBEPQ-FKHAVUOCSA-N
MW676.82 g/mol
LogP1.75
Rot. Bonds17

About 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid

3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 20770398) has the molecular formula C30H40N6O8S2 and a molecular weight of 676.82 g/mol. Its IUPAC name is 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid
PubChem CID20770398
Molecular FormulaC30H40N6O8S2
Molecular Weight676.82 g/mol
Exact Mass676.23
IUPAC Name3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid
SMILESC[C@H](Cn1c(SCCN2CCOCC2)nc2ccccc21)Oc1cc(NC(=O)CN(C)C)ccc1S(=O)(=O)NC(C=O)CC(=O)O
InChIInChI=1S/C30H40N6O8S2/c1-21(18-36-25-7-5-4-6-24(25)32-30(36)45-15-12-35-10-13-43-14-11-35)44-26-16-22(31-28(38)19-34(2)3)8-9-27(26)46(41,42)33-23(20-37)17-29(39)40/h4-9,16,20-21,23,33H,10-15,17-19H2,1-3H3,(H,31,38)(H,39,40)/t21-,23?/m1/s1
InChIKeyZAQFRAZJKZBEPQ-FKHAVUOCSA-N
XLogP1.75
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
CID 87952745
N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518048
3-[[4-(dimethylamino)-2-(1-isoquinolin-4-ylpropan-2-yloxy)phenyl]sulfonylamino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87952426
N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]-2-phenoxypropanamide
CID 56725089
N-(4-morpholin-4-ylsulfonylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518045
N-(4-morpholin-4-ylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 4858991
(2R)-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 40785630
N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
2-(2-methylbenzimidazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 848727
2-[benzyl(1-morpholin-4-ylpropan-2-yl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 56570018
2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2094598
(3R)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-3-phenylbutanamide
CID 7689032

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid (CID 20770398) is 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid is C[C@H](Cn1c(SCCN2CCOCC2)nc2ccccc21)Oc1cc(NC(=O)CN(C)C)ccc1S(=O)(=O)NC(C=O)CC(=O)O.
What is the InChIKey of 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?
The InChIKey is ZAQFRAZJKZBEPQ-FKHAVUOCSA-N. The full InChI is InChI=1S/C30H40N6O8S2/c1-21(18-36-25-7-5-4-6-24(25)32-30(36)45-15-12-35-10-13-43-14-11-35)44-26-16-22(31-28(38)19-34(2)3)8-9-27(26)46(41,42)33-23(20-37)17-29(39)40/h4-9,16,20-21,23,33H,10-15,17-19H2,1-3H3,(H,31,38)(H,39,40)/t21-,23?/m1/s1.
What are the key properties of 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid?
3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 676.82 g/mol, XLogP of 1.75, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(dimethylamino)acetyl]amino]-2-[(2R)-1-[2-(2-morpholin-4-ylethylsulfanyl)benzimidazol-1-yl]propan-2-yl]oxyphenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 20770398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).