4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide

C44H56N8O5 — CID 44626463

IUPAC4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C44H56N8O5/c1-49-30-36(28-38(49)43(56)45-20-11-26-51-22-7-3-4-8-23-51)47-41(54)34-16-12-32(13-17-34)40(53)33-14-18-35(19-15-33)42(55)48-37-29-39(50(2)31-37)44(57)46-21-27-52-24-9-5-6-10-25-52/h12-19,28-31H,3-11,20-27H2,1-2H3,(H,45,56)(H,46,57)(H,47,54)(H,48,55)
InChIKeyOKHRKYNRSYQPLP-UHFFFAOYSA-N
MW776.98 g/mol
LogP5.70
Rot. Bonds15

About 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide

4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44626463) has the molecular formula C44H56N8O5 and a molecular weight of 776.98 g/mol. Its IUPAC name is 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
PubChem CID44626463
Molecular FormulaC44H56N8O5
Molecular Weight776.98 g/mol
Exact Mass776.44
IUPAC Name4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C44H56N8O5/c1-49-30-36(28-38(49)43(56)45-20-11-26-51-22-7-3-4-8-23-51)47-41(54)34-16-12-32(13-17-34)40(53)33-14-18-35(19-15-33)42(55)48-37-29-39(50(2)31-37)44(57)46-21-27-52-24-9-5-6-10-25-52/h12-19,28-31H,3-11,20-27H2,1-2H3,(H,45,56)(H,46,57)(H,47,54)(H,48,55)
InChIKeyOKHRKYNRSYQPLP-UHFFFAOYSA-N
XLogP5.70
TPSA149.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 55.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

1-methyl-4-[[4-[4-[[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-(3-morpholin-4-ylpropyl)pyrrole-2-carboxamide
CID 44627929
1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326009
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712
4-(methylamino)-N-(2-piperidin-1-ylethyl)benzamide
CID 62173827
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108
1-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrrole-2-carboxamide
CID 141062303
S-methyl N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamothioate
CID 123406692
4-formamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 127047136
4-[[4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methyl-N-[1-methyl-5-(2-piperidin-1-ylethylcarbamoyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 10233547
4-(diethylamino)-N-(3-piperidin-1-ylpropyl)benzamide
CID 11638289
3,4-dimethyl-N-(2-piperidin-1-ylethyl)benzamide
CID 25237097

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide (CID 44626463) is 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCCN5CCCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCCN1CCCCCC1.
What is the InChIKey of 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OKHRKYNRSYQPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N8O5/c1-49-30-36(28-38(49)43(56)45-20-11-26-51-22-7-3-4-8-23-51)47-41(54)34-16-12-32(13-17-34)40(53)33-14-18-35(19-15-33)42(55)48-37-29-39(50(2)31-37)44(57)46-21-27-52-24-9-5-6-10-25-52/h12-19,28-31H,3-11,20-27H2,1-2H3,(H,45,56)(H,46,57)(H,47,54)(H,48,55).
What are the key properties of 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide?
4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 776.98 g/mol, XLogP of 5.70, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[[5-[2-(azepan-1-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]benzoyl]benzoyl]amino]-N-[3-(azepan-1-yl)propyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44626463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).