8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid

C45H40N10O11S2 — CID 10170199

IUPAC8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid
SMILESCn1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cn1C
InChIInChI=1S/C45H40N10O11S2/c1-52-21-27(41(56)46-31-13-5-9-25-11-7-15-33(39(25)31)67(61,62)63)17-35(52)48-43(58)29-19-37(54(3)23-29)50-45(60)51-38-20-30(24-55(38)4)44(59)49-36-18-28(22-53(36)2)42(57)47-32-14-6-10-26-12-8-16-34(40(26)32)68(64,65)66/h5-24H,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)
InChIKeyIPEBVOIOYZGIMC-UHFFFAOYSA-N
MW961.01 g/mol
LogP6.49
Rot. Bonds12

About 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid

8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid (PubChem CID 10170199) has the molecular formula C45H40N10O11S2 and a molecular weight of 961.01 g/mol. Its IUPAC name is 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid
PubChem CID10170199
Molecular FormulaC45H40N10O11S2
Molecular Weight961.01 g/mol
Exact Mass960.23
IUPAC Name8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid
SMILESCn1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cn1C
InChIInChI=1S/C45H40N10O11S2/c1-52-21-27(41(56)46-31-13-5-9-25-11-7-15-33(39(25)31)67(61,62)63)17-35(52)48-43(58)29-19-37(54(3)23-29)50-45(60)51-38-20-30(24-55(38)4)44(59)49-36-18-28(22-53(36)2)42(57)47-32-14-6-10-26-12-8-16-34(40(26)32)68(64,65)66/h5-24H,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)
InChIKeyIPEBVOIOYZGIMC-UHFFFAOYSA-N
XLogP6.49
TPSA285.99 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500961.01
LogP ≤ 56.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid with MolForge

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Related Compounds

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
4-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(4-sulfonatonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonate
CID 10234948
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
8-(2,2-dimethylbutanoylamino)naphthalene-1-sulfonic acid
CID 59749914
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341
8-[[4-[6,6-dimethyl-3-[(2-methylpropan-2-yl)oxy]-5-oxoheptyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 142920256
8-[(3-aminobenzoyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 23348122
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 54450902
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
1-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-2-sulfonic acid
CID 23348426

Frequently Asked Questions

What is the IUPAC name of 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid (CID 10170199) is 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid is Cn1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cccc4cccc(S(=O)(=O)O)c34)cn2C)cn1C.
What is the InChIKey of 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is IPEBVOIOYZGIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N10O11S2/c1-52-21-27(41(56)46-31-13-5-9-25-11-7-15-33(39(25)31)67(61,62)63)17-35(52)48-43(58)29-19-37(54(3)23-29)50-45(60)51-38-20-30(24-55(38)4)44(59)49-36-18-28(22-53(36)2)42(57)47-32-14-6-10-26-12-8-16-34(40(26)32)68(64,65)66/h5-24H,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).
What are the key properties of 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid?
8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 961.01 g/mol, XLogP of 6.49, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-methyl-5-[[1-methyl-5-[[1-methyl-4-[[1-methyl-4-[(8-sulfonaphthalen-1-yl)carbamoyl]pyrrol-2-yl]carbamoyl]pyrrol-2-yl]carbamoylamino]pyrrole-3-carbonyl]amino]pyrrole-3-carbonyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 10170199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).