8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid

C45H40N10O17S4 — CID 10124469

About 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid

8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid (PubChem CID 10124469) has the molecular formula C45H40N10O17S4 and a molecular weight of 1121.14 g/mol. Its IUPAC name is 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid.

Molecular Properties

• Compound Name: 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid
• PubChem CID: 10124469
• Molecular Formula: C45H40N10O17S4
• Molecular Weight: 1121.14 g/mol
• Exact Mass: 1120.15
• IUPAC Name: 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid
• SMILES: Cn1cc(C(=O)Nc2cc(C(=O)Nc3cc(S(=O)(=O)O)cc4cccc(S(=O)(=O)O)c34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(S(=O)(=O)O)cc4cccc(S(=O)(=O)O)c34)cn2C)cn1C
• InChI: InChI=1S/C45H40N10O17S4/c1-52-19-25(41(56)46-31-17-29(73(61,62)63)11-23-7-5-9-33(39(23)31)75(67,68)69)13-35(52)48-43(58)27-15-37(54(3)21-27)50-45(60)51-38-16-28(22-55(38)4)44(59)49-36-14-26(20-53(36)2)42(57)47-32-18-30(74(64,65)66)12-24-8-6-10-34(40(24)32)76(70,71)72/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)
• InChIKey: SJLPUZWTUOFYJT-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 394.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.14
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid?

The IUPAC name of 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid (CID 10124469) is 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid.

What is the SMILES notation for 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid?

The canonical SMILES for 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid is Cn1cc(C(=O)Nc2cc(C(=O)Nc3cc(S(=O)(=O)O)cc4cccc(S(=O)(=O)O)c34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(S(=O)(=O)O)cc4cccc(S(=O)(=O)O)c34)cn2C)cn1C.

What is the InChIKey of 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid?

The InChIKey is SJLPUZWTUOFYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N10O17S4/c1-52-19-25(41(56)46-31-17-29(73(61,62)63)11-23-7-5-9-33(39(23)31)75(67,68)69)13-35(52)48-43(58)27-15-37(54(3)21-27)50-45(60)51-38-16-28(22-55(38)4)44(59)49-36-14-26(20-53(36)2)42(57)47-32-18-30(74(64,65)66)12-24-8-6-10-34(40(24)32)76(70,71)72/h5-22H,1-4H3,(H,46,56)(H,47,57)(H,48,58)(H,49,59)(H2,50,51,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72).

What are the key properties of 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid?

8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid has a molecular weight of 1121.14 g/mol, XLogP of 4.99, 14 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[[5-[[4-[[4-[(3,8-disulfonaphthalen-1-yl)carbamoyl]-1-methylpyrrol-2-yl]carbamoyl]-1-methylpyrrol-2-yl]carbamoylamino]-1-methylpyrrole-3-carbonyl]amino]-1-methylpyrrole-3-carbonyl]amino]naphthalene-1,6-disulfonic acid is sourced from PubChem (CID 10124469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).