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

C45H38N10O11S2-2 — CID 10234948

IUPAC4-[[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
SMILESCn1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cn1C
InChIInChI=1S/C45H40N10O11S2/c1-52-21-25(41(56)46-33-13-15-35(67(61,62)63)31-11-7-5-9-29(31)33)17-37(52)48-43(58)27-19-39(54(3)23-27)50-45(60)51-40-20-28(24-55(40)4)44(59)49-38-18-26(22-53(38)2)42(57)47-34-14-16-36(68(64,65)66)32-12-8-6-10-30(32)34/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)/p-2
InChIKeyQJQQUXYCSNNDMX-UHFFFAOYSA-L
MW958.99 g/mol
LogP5.81
Rot. Bonds12

About 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

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 (PubChem CID 10234948) has the molecular formula C45H38N10O11S2-2 and a molecular weight of 958.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID10234948
Molecular FormulaC45H38N10O11S2-2
Molecular Weight958.99 g/mol
Exact Mass958.22
IUPAC Name4-[[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
SMILESCn1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cn1C
InChIInChI=1S/C45H40N10O11S2/c1-52-21-25(41(56)46-33-13-15-35(67(61,62)63)31-11-7-5-9-29(31)33)17-37(52)48-43(58)27-19-39(54(3)23-27)50-45(60)51-40-20-28(24-55(40)4)44(59)49-38-18-26(22-53(38)2)42(57)47-34-14-16-36(68(64,65)66)32-12-8-6-10-30(32)34/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)/p-2
InChIKeyQJQQUXYCSNNDMX-UHFFFAOYSA-L
XLogP5.81
TPSA291.65 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500958.99
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
tetrasodium;4-[(4,7-disulfonatonaphthalen-1-yl)carbamoylamino]naphthalene-1,6-disulfonate
CID 163914279
sodium 4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonate
CID 54719017
disodium;2-[[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-4-methylbenzoyl]amino]naphthalene-1,5-disulfonate
CID 135340887
disodium;2-[[4-[(3-aminobenzoyl)amino]-1-methylpyrrole-2-carbonyl]amino]naphthalene-1,5-disulfonate
CID 135340905
N-[4-[(4-phenylphenyl)sulfamoyl]naphthalen-1-yl]benzamide
CID 59656404
sodium 5-hydroxy-4-[[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzoyl]amino]naphthalene-1-sulfonate
CID 88801882
hexasodium;8-[[4-propan-2-yl-3-[[3-[[3-[[2-propan-2-yl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
CID 10080218
N-[4-[methoxy(phenyl)sulfamoyl]naphthalen-1-yl]pyridine-4-carboxamide
CID 91106510
N-[4-(pyridin-2-ylsulfamoyl)naphthalen-1-yl]benzamide
CID 59656557
4-(dimethylsulfamoyl)-N-(4-hydroxynaphthalen-1-yl)benzamide
CID 17460385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cc1NC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3ccc(S(=O)(=O)[O-])c4ccccc34)cn2C)cn1C.
What is the InChIKey of 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?
The InChIKey is QJQQUXYCSNNDMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C45H40N10O11S2/c1-52-21-25(41(56)46-33-13-15-35(67(61,62)63)31-11-7-5-9-29(31)33)17-37(52)48-43(58)27-19-39(54(3)23-27)50-45(60)51-40-20-28(24-55(40)4)44(59)49-38-18-26(22-53(38)2)42(57)47-34-14-16-36(68(64,65)66)32-12-8-6-10-30(32)34/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)/p-2.
What are the key properties of 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?
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 has a molecular weight of 958.99 g/mol, XLogP of 5.81, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10234948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).