4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane

C38H37N3O13S3 — CID 143802420

About 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane

4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane (PubChem CID 143802420) has the molecular formula C38H37N3O13S3 and a molecular weight of 839.92 g/mol. Its IUPAC name is 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane.

Molecular Properties

• Compound Name: 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane
• PubChem CID: 143802420
• Molecular Formula: C38H37N3O13S3
• Molecular Weight: 839.92 g/mol
• Exact Mass: 839.15
• IUPAC Name: 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane
• SMILES: CC(C)C.CC(C)C(=O)Nc1cc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(C(=O)c2cccc(S(=O)(=O)O)c2)c(=O)n3C)c(S(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C34H27N3O13S3.C4H10/c1-16(2)33(40)36-23-14-22(25(52(45,46)47)15-26(23)53(48,49)50)35-21-11-12-24-29-27(19-9-4-5-10-20(19)32(39)28(21)29)30(34(41)37(24)3)31(38)17-7-6-8-18(13-17)51(42,43)44;1-4(2)3/h4-16,35H,1-3H3,(H,36,40)(H,42,43,44)(H,45,46,47)(H,48,49,50);4H,1-3H3
• InChIKey: OUBAKPYFFXMEOP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 260.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane?

The IUPAC name of 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane (CID 143802420) is 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane.

What is the SMILES notation for 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane?

The canonical SMILES for 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane is CC(C)C.CC(C)C(=O)Nc1cc(Nc2ccc3c4c2C(=O)c2ccccc2-c4c(C(=O)c2cccc(S(=O)(=O)O)c2)c(=O)n3C)c(S(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane?

The InChIKey is OUBAKPYFFXMEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3O13S3.C4H10/c1-16(2)33(40)36-23-14-22(25(52(45,46)47)15-26(23)53(48,49)50)35-21-11-12-24-29-27(19-9-4-5-10-20(19)32(39)28(21)29)30(34(41)37(24)3)31(38)17-7-6-8-18(13-17)51(42,43)44;1-4(2)3/h4-16,35H,1-3H3,(H,36,40)(H,42,43,44)(H,45,46,47)(H,48,49,50);4H,1-3H3.

What are the key properties of 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane?

4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane has a molecular weight of 839.92 g/mol, XLogP of 5.72, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[14-methyl-8,15-dioxo-16-(3-sulfobenzoyl)-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl]amino]-6-(2-methylpropanoylamino)benzene-1,3-disulfonic acid;2-methylpropane is sourced from PubChem (CID 143802420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).