8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid

C50H37N5O14S3 — CID 158178634

About 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid

8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 158178634) has the molecular formula C50H37N5O14S3 and a molecular weight of 1028.07 g/mol. Its IUPAC name is 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 158178634
• Molecular Formula: C50H37N5O14S3
• Molecular Weight: 1028.07 g/mol
• Exact Mass: 1027.15
• IUPAC Name: 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
• SMILES: O=C(Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)O)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C50H37N5O14S3/c56-45(51-35-18-12-31(13-19-35)48(58)53-37-20-14-32(15-21-37)49(59)54-41-24-25-43(71(64,65)66)40-6-2-1-5-39(40)41)26-29-8-10-30(11-9-29)47(57)52-36-22-16-33(17-23-36)50(60)55-42-7-3-4-34-27-38(70(61,62)63)28-44(46(34)42)72(67,68)69/h1-25,27-28H,26H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
• InChIKey: LSXWZWZNTUSSKD-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 308.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1028.07
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid (CID 158178634) is 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid is O=C(Cc1ccc(C(=O)Nc2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)cc2)cc1)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(S(=O)(=O)O)c4ccccc34)cc2)cc1.

What is the InChIKey of 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is LSXWZWZNTUSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N5O14S3/c56-45(51-35-18-12-31(13-19-35)48(58)53-37-20-14-32(15-21-37)49(59)54-41-24-25-43(71(64,65)66)40-6-2-1-5-39(40)41)26-29-8-10-30(11-9-29)47(57)52-36-22-16-33(17-23-36)50(60)55-42-7-3-4-34-27-38(70(61,62)63)28-44(46(34)42)72(67,68)69/h1-25,27-28H,26H2,(H,51,56)(H,52,57)(H,53,58)(H,54,59)(H,55,60)(H,61,62,63)(H,64,65,66)(H,67,68,69).

What are the key properties of 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid?

8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 1028.07 g/mol, XLogP of 7.92, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[[4-[2-oxo-2-[4-[[4-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]anilino]ethyl]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 158178634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).