4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide

C47H59N9O4S4 — CID 159641415

IUPAC4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide
SMILESCSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(C)cn3C)cc2)cn1C.CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(N)cn3C)cc2)cn1C
InChIInChI=1S/C24H30N4O2S2.C23H29N5O2S2/c1-16-11-20(27(4)13-16)23(30)26-19-9-7-17(8-10-19)18-12-21(28(5)14-18)22(29)25-15-24(2,3)32-31-6;1-23(2,32-31-5)14-25-21(29)19-10-16(12-27(19)3)15-6-8-18(9-7-15)26-22(30)20-11-17(24)13-28(20)4/h7-14H,15H2,1-6H3,(H,25,29)(H,26,30);6-13H,14,24H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyMQKBCOQXYGOUPI-UHFFFAOYSA-N
MW942.32 g/mol
LogP9.50
Rot. Bonds16

About 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide

4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide (PubChem CID 159641415) has the molecular formula C47H59N9O4S4 and a molecular weight of 942.32 g/mol. Its IUPAC name is 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide
PubChem CID159641415
Molecular FormulaC47H59N9O4S4
Molecular Weight942.32 g/mol
Exact Mass941.36
IUPAC Name4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide
SMILESCSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(C)cn3C)cc2)cn1C.CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(N)cn3C)cc2)cn1C
InChIInChI=1S/C24H30N4O2S2.C23H29N5O2S2/c1-16-11-20(27(4)13-16)23(30)26-19-9-7-17(8-10-19)18-12-21(28(5)14-18)22(29)25-15-24(2,3)32-31-6;1-23(2,32-31-5)14-25-21(29)19-10-16(12-27(19)3)15-6-8-18(9-7-15)26-22(30)20-11-17(24)13-28(20)4/h7-14H,15H2,1-6H3,(H,25,29)(H,26,30);6-13H,14,24H2,1-5H3,(H,25,29)(H,26,30)
InChIKeyMQKBCOQXYGOUPI-UHFFFAOYSA-N
XLogP9.50
TPSA162.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.32
LogP ≤ 59.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide (CID 159641415) is 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide is CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(C)cn3C)cc2)cn1C.CSSC(C)(C)CNC(=O)c1cc(-c2ccc(NC(=O)c3cc(N)cn3C)cc2)cn1C.
What is the InChIKey of 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide?
The InChIKey is MQKBCOQXYGOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S2.C23H29N5O2S2/c1-16-11-20(27(4)13-16)23(30)26-19-9-7-17(8-10-19)18-12-21(28(5)14-18)22(29)25-15-24(2,3)32-31-6;1-23(2,32-31-5)14-25-21(29)19-10-16(12-27(19)3)15-6-8-18(9-7-15)26-22(30)20-11-17(24)13-28(20)4/h7-14H,15H2,1-6H3,(H,25,29)(H,26,30);6-13H,14,24H2,1-5H3,(H,25,29)(H,26,30).
What are the key properties of 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide?
4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide has a molecular weight of 942.32 g/mol, XLogP of 9.50, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methyl-N-[2-methyl-2-(methyldisulfanyl)propyl]pyrrole-2-carboxamide;1,4-dimethyl-N-[4-[1-methyl-5-[[2-methyl-2-(methyldisulfanyl)propyl]carbamoyl]pyrrol-3-yl]phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159641415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).