4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid

C52H44N10O16S4 — CID 90467181

IUPAC4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
SMILESCn1cc(NC(=O)c2cc3cc(NC(=O)Nc4ccc5c(c4)cc(Nc4cc(C(=O)Nc6ccc(S(=O)(=O)O)c7cc(S(=O)(=O)O)ccc67)n(C)c4)n5C)ccc3n2C)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C52H44N10O16S4/c1-59-25-31(21-43(59)49(63)57-39-11-15-46(81(73,74)75)37-23-33(79(67,68)69)7-9-35(37)39)53-48-20-28-18-30(6-14-42(28)62(48)4)56-52(66)55-29-5-13-41-27(17-29)19-45(61(41)3)51(65)54-32-22-44(60(2)26-32)50(64)58-40-12-16-47(82(76,77)78)38-24-34(80(70,71)72)8-10-36(38)40/h5-26,53H,1-4H3,(H,54,65)(H,57,63)(H,58,64)(H2,55,56,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeySLQWSBSSWWDJDF-UHFFFAOYSA-N
MW1193.25 g/mol
LogP7.78
Rot. Bonds14

About 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid

4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid (PubChem CID 90467181) has the molecular formula C52H44N10O16S4 and a molecular weight of 1193.25 g/mol. Its IUPAC name is 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
PubChem CID90467181
Molecular FormulaC52H44N10O16S4
Molecular Weight1193.25 g/mol
Exact Mass1192.18
IUPAC Name4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid
SMILESCn1cc(NC(=O)c2cc3cc(NC(=O)Nc4ccc5c(c4)cc(Nc4cc(C(=O)Nc6ccc(S(=O)(=O)O)c7cc(S(=O)(=O)O)ccc67)n(C)c4)n5C)ccc3n2C)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12
InChIInChI=1S/C52H44N10O16S4/c1-59-25-31(21-43(59)49(63)57-39-11-15-46(81(73,74)75)37-23-33(79(67,68)69)7-9-35(37)39)53-48-20-28-18-30(6-14-42(28)62(48)4)56-52(66)55-29-5-13-41-27(17-29)19-45(61(41)3)51(65)54-32-22-44(60(2)26-32)50(64)58-40-12-16-47(82(76,77)78)38-24-34(80(70,71)72)8-10-36(38)40/h5-26,53H,1-4H3,(H,54,65)(H,57,63)(H,58,64)(H2,55,56,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeySLQWSBSSWWDJDF-UHFFFAOYSA-N
XLogP7.78
TPSA377.66 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001193.25
LogP ≤ 57.78
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid?
The IUPAC name of 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid (CID 90467181) is 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid.
What is the SMILES notation for 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid?
The canonical SMILES for 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid is Cn1cc(NC(=O)c2cc3cc(NC(=O)Nc4ccc5c(c4)cc(Nc4cc(C(=O)Nc6ccc(S(=O)(=O)O)c7cc(S(=O)(=O)O)ccc67)n(C)c4)n5C)ccc3n2C)cc1C(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc12.
What is the InChIKey of 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid?
The InChIKey is SLQWSBSSWWDJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N10O16S4/c1-59-25-31(21-43(59)49(63)57-39-11-15-46(81(73,74)75)37-23-33(79(67,68)69)7-9-35(37)39)53-48-20-28-18-30(6-14-42(28)62(48)4)56-52(66)55-29-5-13-41-27(17-29)19-45(61(41)3)51(65)54-32-22-44(60(2)26-32)50(64)58-40-12-16-47(82(76,77)78)38-24-34(80(70,71)72)8-10-36(38)40/h5-26,53H,1-4H3,(H,54,65)(H,57,63)(H,58,64)(H2,55,56,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78).
What are the key properties of 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid?
4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid has a molecular weight of 1193.25 g/mol, XLogP of 7.78, 14 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[5-[[2-[[5-[(4,6-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylindol-5-yl]carbamoylamino]-1-methylindol-2-yl]amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 90467181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).