2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide

C51H68N16O8S2 — CID 101165142

IUPAC2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide
SMILESCc1nc(NC=O)sc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCCCCCCn2cc(C(=O)Nc3sc(NC=O)nc3C)cc2C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)c1
InChIInChI=1S/C51H68N16O8S2/c1-32-48(76-50(56-32)54-30-68)60-42(70)34-22-40(46(74)58-36-24-38(64(7)28-36)44(72)52-16-14-18-62(3)4)66(26-34)20-12-10-9-11-13-21-67-27-35(43(71)61-49-33(2)57-51(77-49)55-31-69)23-41(67)47(75)59-37-25-39(65(8)29-37)45(73)53-17-15-19-63(5)6/h22-31H,9-21H2,1-8H3,(H,52,72)(H,53,73)(H,58,74)(H,59,75)(H,60,70)(H,61,71)(H,54,56,68)(H,55,57,69)
InChIKeyPCLGBCFSWJAEEE-UHFFFAOYSA-N
MW1097.34 g/mol
LogP5.66
Rot. Bonds30

About 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide

2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide (PubChem CID 101165142) has the molecular formula C51H68N16O8S2 and a molecular weight of 1097.34 g/mol. Its IUPAC name is 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide.

Molecular Properties

Compound Name2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide
PubChem CID101165142
Molecular FormulaC51H68N16O8S2
Molecular Weight1097.34 g/mol
Exact Mass1096.48
IUPAC Name2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide
SMILESCc1nc(NC=O)sc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCCCCCCn2cc(C(=O)Nc3sc(NC=O)nc3C)cc2C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)c1
InChIInChI=1S/C51H68N16O8S2/c1-32-48(76-50(56-32)54-30-68)60-42(70)34-22-40(46(74)58-36-24-38(64(7)28-36)44(72)52-16-14-18-62(3)4)66(26-34)20-12-10-9-11-13-21-67-27-35(43(71)61-49-33(2)57-51(77-49)55-31-69)23-41(67)47(75)59-37-25-39(65(8)29-37)45(73)53-17-15-19-63(5)6/h22-31H,9-21H2,1-8H3,(H,52,72)(H,53,73)(H,58,74)(H,59,75)(H,60,70)(H,61,71)(H,54,56,68)(H,55,57,69)
InChIKeyPCLGBCFSWJAEEE-UHFFFAOYSA-N
XLogP5.66
TPSA284.78 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.34
LogP ≤ 55.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide with MolForge

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Related Compounds

N-[4-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-5-methylthiophen-2-yl]-4-formamido-1-methylpyrrole-2-carboxamide
CID 3009889
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-propan-2-ylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155566720
3-N,6-N-bis[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-9-oxofluorene-3,6-dicarboxamide
CID 101065005
4-acetamido-N-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-(3-methylbutyl)pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 3009871
N-[3-(dimethylamino)propyl]-4-[[1-[2-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-nitropyrrol-1-yl]ethyl]-4-nitropyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 16726955
N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 102047568
9H-fluoren-9-ylmethyl N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]pyrrol-1-yl]propyl]carbamate
CID 10055921
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-4-[(3-iodobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 100931012
4-(4-aminobutanoylamino)-N-[5-[[5-[[2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 15959173
4-[[4-(aziridine-1-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 88651473

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide?
The IUPAC name of 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide (CID 101165142) is 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide.
What is the SMILES notation for 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide?
The canonical SMILES for 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide is Cc1nc(NC=O)sc1NC(=O)c1cc(C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)n(CCCCCCCn2cc(C(=O)Nc3sc(NC=O)nc3C)cc2C(=O)Nc2cc(C(=O)NCCCN(C)C)n(C)c2)c1.
What is the InChIKey of 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide?
The InChIKey is PCLGBCFSWJAEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68N16O8S2/c1-32-48(76-50(56-32)54-30-68)60-42(70)34-22-40(46(74)58-36-24-38(64(7)28-36)44(72)52-16-14-18-62(3)4)66(26-34)20-12-10-9-11-13-21-67-27-35(43(71)61-49-33(2)57-51(77-49)55-31-69)23-41(67)47(75)59-37-25-39(65(8)29-37)45(73)53-17-15-19-63(5)6/h22-31H,9-21H2,1-8H3,(H,52,72)(H,53,73)(H,58,74)(H,59,75)(H,60,70)(H,61,71)(H,54,56,68)(H,55,57,69).
What are the key properties of 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide?
2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide has a molecular weight of 1097.34 g/mol, XLogP of 5.66, 30 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-[7-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(2-formamido-4-methyl-1,3-thiazol-5-yl)carbamoyl]pyrrol-1-yl]heptyl]-4-N-(2-formamido-4-methyl-1,3-thiazol-5-yl)pyrrole-2,4-dicarboxamide is sourced from PubChem (CID 101165142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).