7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid

C47H40N10O15S2 — CID 136688686

IUPAC7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid
SMILESCn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)O)cc(C(=O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C47H40N10O15S2/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72)
InChIKeyZHINGLAQAWJGTJ-UHFFFAOYSA-N
MW1049.03 g/mol
LogP5.90
Rot. Bonds14

About 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid

7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid (PubChem CID 136688686) has the molecular formula C47H40N10O15S2 and a molecular weight of 1049.03 g/mol. Its IUPAC name is 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid
PubChem CID136688686
Molecular FormulaC47H40N10O15S2
Molecular Weight1049.03 g/mol
Exact Mass1048.21
IUPAC Name7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid
SMILESCn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)O)cc(C(=O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
InChIInChI=1S/C47H40N10O15S2/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72)
InChIKeyZHINGLAQAWJGTJ-UHFFFAOYSA-N
XLogP5.90
TPSA364.08 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001049.03
LogP ≤ 55.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid?
The IUPAC name of 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid (CID 136688686) is 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid.
What is the SMILES notation for 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid?
The canonical SMILES for 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid is Cn1cc(/N=C(\O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)Nc5ccc6cc(C(=O)O)cc(C(=O)O)c6c5)n(C)c4)n(C)c3)n(C)c2)cc1C(=O)Nc1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1.
What is the InChIKey of 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid?
The InChIKey is ZHINGLAQAWJGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N10O15S2/c1-54-19-28(14-36(54)41(58)48-26-7-5-23-9-25(45(62)63)11-35(46(64)65)33(23)12-26)50-43(60)37-15-29(20-55(37)2)51-44(61)39-17-31(22-57(39)4)53-47(66)52-30-16-38(56(3)21-30)42(59)49-27-8-6-24-10-32(73(67,68)69)18-40(34(24)13-27)74(70,71)72/h5-22H,1-4H3,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,62,63)(H,64,65)(H2,52,53,66)(H,67,68,69)(H,70,71,72).
What are the key properties of 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid?
7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid has a molecular weight of 1049.03 g/mol, XLogP of 5.90, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-[[4-[[N-[5-[(6,8-disulfonaphthalen-2-yl)carbamoyl]-1-methylpyrrol-3-yl]-C-hydroxycarbonimidoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,3-dicarboxylic acid is sourced from PubChem (CID 136688686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).