2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C30H24ClN3O7S — CID 175227172

IUPAC2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c4c2ccn4CN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIInChI=1S/C30H24ClN3O7S/c1-42(39,40)21-4-2-3-17(11-21)12-24(30(37)38)32-28(35)26-22-7-9-33-16-34(15-20(27(22)33)13-23(26)31)29(36)19-6-5-18-8-10-41-25(18)14-19/h2-11,13-14,24H,12,15-16H2,1H3,(H,32,35)(H,37,38)
InChIKeyOIJQWWVUGBYOPL-UHFFFAOYSA-N
MW606.06 g/mol
LogP4.48
Rot. Bonds7

About 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 175227172) has the molecular formula C30H24ClN3O7S and a molecular weight of 606.06 g/mol. Its IUPAC name is 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID175227172
Molecular FormulaC30H24ClN3O7S
Molecular Weight606.06 g/mol
Exact Mass605.10
IUPAC Name2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c4c2ccn4CN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIInChI=1S/C30H24ClN3O7S/c1-42(39,40)21-4-2-3-17(11-21)12-24(30(37)38)32-28(35)26-22-7-9-33-16-34(15-20(27(22)33)13-23(26)31)29(36)19-6-5-18-8-10-41-25(18)14-19/h2-11,13-14,24H,12,15-16H2,1H3,(H,32,35)(H,37,38)
InChIKeyOIJQWWVUGBYOPL-UHFFFAOYSA-N
XLogP4.48
TPSA138.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.06
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(1-benzofuran-6-carbonyl)-7-chloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143879407
benzyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 44514948
benzyl 2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 75038797
(2S)-2-[[2-[(1-benzofuran-6-carbonylamino)methyl]-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 42597651
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 175675337
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-chloro-5-methylsulfonylphenyl)propanoic acid
CID 62705408
2-[[5,7-dichloro-2-(2,3-dihydro-1-benzofuran-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 73155654
4-O-[1-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxyethyl] 1-O-ethyl butanedioate
CID 170432068
1-[(2R)-2-acetamido-3-[[(2R)-2-acetamidopropyl]disulfanyl]propanoyl]oxyethyl (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 167031351
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-ethylsulfinylphenyl)propanoic acid
CID 129141505
3-[2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoyl]oxypropyl 5-(dithiolan-3-yl)pentanoate
CID 170431857
(2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-formamidophenyl)propanoic acid
CID 175020947

Frequently Asked Questions

What is the IUPAC name of 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 175227172) is 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c4c2ccn4CN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1.
What is the InChIKey of 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is OIJQWWVUGBYOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN3O7S/c1-42(39,40)21-4-2-3-17(11-21)12-24(30(37)38)32-28(35)26-22-7-9-33-16-34(15-20(27(22)33)13-23(26)31)29(36)19-6-5-18-8-10-41-25(18)14-19/h2-11,13-14,24H,12,15-16H2,1H3,(H,32,35)(H,37,38).
What are the key properties of 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 606.06 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-(1-benzofuran-6-carbonyl)-6-chloro-1,10-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-5-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 175227172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).