4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid

C38H28N2O14S3 — CID 118026562

IUPAC4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccc(Nc2cc(S(=O)(=O)O)c3[nH]c(=O)c(C(=O)OCc4cccc5ccccc45)c4c3c2C(=O)c2ccccc2-4)c(S(=O)(=O)O)c1
InChIInChI=1S/C38H28N2O14S3/c41-30(42)13-6-16-55(46,47)22-14-15-26(28(17-22)56(48,49)50)39-27-18-29(57(51,52)53)35-33-31(24-11-3-4-12-25(24)36(43)32(27)33)34(37(44)40-35)38(45)54-19-21-9-5-8-20-7-1-2-10-23(20)21/h1-5,7-12,14-15,17-18,39H,6,13,16,19H2,(H,40,44)(H,41,42)(H,48,49,50)(H,51,52,53)
InChIKeyBWANHGFWTCLOBD-UHFFFAOYSA-N
MW832.84 g/mol
LogP5.13
Rot. Bonds12

About 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid

4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid (PubChem CID 118026562) has the molecular formula C38H28N2O14S3 and a molecular weight of 832.84 g/mol. Its IUPAC name is 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid
PubChem CID118026562
Molecular FormulaC38H28N2O14S3
Molecular Weight832.84 g/mol
Exact Mass832.07
IUPAC Name4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1ccc(Nc2cc(S(=O)(=O)O)c3[nH]c(=O)c(C(=O)OCc4cccc5ccccc45)c4c3c2C(=O)c2ccccc2-4)c(S(=O)(=O)O)c1
InChIInChI=1S/C38H28N2O14S3/c41-30(42)13-6-16-55(46,47)22-14-15-26(28(17-22)56(48,49)50)39-27-18-29(57(51,52)53)35-33-31(24-11-3-4-12-25(24)36(43)32(27)33)34(37(44)40-35)38(45)54-19-21-9-5-8-20-7-1-2-10-23(20)21/h1-5,7-12,14-15,17-18,39H,6,13,16,19H2,(H,40,44)(H,41,42)(H,48,49,50)(H,51,52,53)
InChIKeyBWANHGFWTCLOBD-UHFFFAOYSA-N
XLogP5.13
TPSA268.44 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.84
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid (CID 118026562) is 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid is O=C(O)CCCS(=O)(=O)c1ccc(Nc2cc(S(=O)(=O)O)c3[nH]c(=O)c(C(=O)OCc4cccc5ccccc45)c4c3c2C(=O)c2ccccc2-4)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid?
The InChIKey is BWANHGFWTCLOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2O14S3/c41-30(42)13-6-16-55(46,47)22-14-15-26(28(17-22)56(48,49)50)39-27-18-29(57(51,52)53)35-33-31(24-11-3-4-12-25(24)36(43)32(27)33)34(37(44)40-35)38(45)54-19-21-9-5-8-20-7-1-2-10-23(20)21/h1-5,7-12,14-15,17-18,39H,6,13,16,19H2,(H,40,44)(H,41,42)(H,48,49,50)(H,51,52,53).
What are the key properties of 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid?
4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid has a molecular weight of 832.84 g/mol, XLogP of 5.13, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[16-(naphthalen-1-ylmethoxycarbonyl)-8,15-dioxo-12-sulfo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaen-10-yl]amino]-3-sulfophenyl]sulfonylbutanoic acid is sourced from PubChem (CID 118026562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).