2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid

C49H42N8O17S4 — CID 135340914

About 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid

2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid (PubChem CID 135340914) has the molecular formula C49H42N8O17S4 and a molecular weight of 1143.18 g/mol. Its IUPAC name is 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid
• PubChem CID: 135340914
• Molecular Formula: C49H42N8O17S4
• Molecular Weight: 1143.18 g/mol
• Exact Mass: 1142.16
• IUPAC Name: 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid
• SMILES: Cc1c(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)n(C)c4C)c3)c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n1C
• InChI: InChI=1S/C49H42N8O17S4/c1-25-37(23-39(56(25)3)47(60)52-35-19-17-31-33(43(35)77(69,70)71)13-7-15-41(31)75(63,64)65)54-45(58)27-9-5-11-29(21-27)50-49(62)51-30-12-6-10-28(22-30)46(59)55-38-24-40(57(4)26(38)2)48(61)53-36-20-18-32-34(44(36)78(72,73)74)14-8-16-42(32)76(66,67)68/h5-24H,1-4H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H2,50,51,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)
• InChIKey: ALYMVEDJRQCXFO-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 384.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1143.18
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid?

The IUPAC name of 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid (CID 135340914) is 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid.

What is the SMILES notation for 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid?

The canonical SMILES for 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid is Cc1c(NC(=O)c2cccc(NC(=O)Nc3cccc(C(=O)Nc4cc(C(=O)Nc5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)n(C)c4C)c3)c2)cc(C(=O)Nc2ccc3c(S(=O)(=O)O)cccc3c2S(=O)(=O)O)n1C.

What is the InChIKey of 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid?

The InChIKey is ALYMVEDJRQCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N8O17S4/c1-25-37(23-39(56(25)3)47(60)52-35-19-17-31-33(43(35)77(69,70)71)13-7-15-41(31)75(63,64)65)54-45(58)27-9-5-11-29(21-27)50-49(62)51-30-12-6-10-28(22-30)46(59)55-38-24-40(57(4)26(38)2)48(61)53-36-20-18-32-34(44(36)78(72,73)74)14-8-16-42(32)76(66,67)68/h5-24H,1-4H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H2,50,51,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74).

What are the key properties of 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid?

2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid has a molecular weight of 1143.18 g/mol, XLogP of 6.93, 14 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[3-[[3-[[5-[(1,5-disulfonaphthalen-2-yl)carbamoyl]-1,2-dimethylpyrrol-3-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-1,5-dimethylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135340914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).