N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide

C30H46N4O2 — CID 167070283

IUPACN-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC2CCCCCCCC2)cc1C(=O)Nc1cc(C(=O)C2CCCCCCCC2)n(C)c1
InChIInChI=1S/C30H46N4O2/c1-33-22-26(19-27(33)29(35)23-15-11-7-3-4-8-12-16-23)32-30(36)28-20-25(21-34(28)2)31-24-17-13-9-5-6-10-14-18-24/h19-24,31H,3-18H2,1-2H3,(H,32,36)
InChIKeyYKBPQVYTUYBBHZ-UHFFFAOYSA-N
MW494.72 g/mol
LogP7.46
Rot. Bonds6

About N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide

N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide (PubChem CID 167070283) has the molecular formula C30H46N4O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide
PubChem CID167070283
Molecular FormulaC30H46N4O2
Molecular Weight494.72 g/mol
Exact Mass494.36
IUPAC NameN-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC2CCCCCCCC2)cc1C(=O)Nc1cc(C(=O)C2CCCCCCCC2)n(C)c1
InChIInChI=1S/C30H46N4O2/c1-33-22-26(19-27(33)29(35)23-15-11-7-3-4-8-12-16-23)32-30(36)28-20-25(21-34(28)2)31-24-17-13-9-5-6-10-14-18-24/h19-24,31H,3-18H2,1-2H3,(H,32,36)
InChIKeyYKBPQVYTUYBBHZ-UHFFFAOYSA-N
XLogP7.46
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(carboxyamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylic acid
CID 71195870
4-acetamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 162488190
N-(5-acetyl-1-methylpyrrol-3-yl)-1-methyl-4-(phosphanylamino)pyrrole-2-carboxamide
CID 23394637
4-(cyclooctanecarbonyl)-1-methylpyrrole-2-carboxylic acid
CID 65018296
5-(cyclohexylamino)-1-methylpyridin-2-one
CID 50988993
tert-butyl N-[1-methyl-5-[[1-methyl-5-(pyrrolidine-1-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamate
CID 129236892
4-acetamido-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 134450659
N-cyclopentyl-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 34366355
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
1-methyl-4-[[1-methyl-4-(pyridine-2-carbonylamino)pyrrole-2-carbonyl]amino]pyrrole-2-carboxylic acid
CID 139332490
N-cyclohexyl-1-methyl-4-pyridin-4-ylpyrrole-2-carboxamide
CID 53159731
N-[4-(cycloheptylamino)phenyl]cyclobutanecarboxamide
CID 112985012

Frequently Asked Questions

What is the IUPAC name of N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide (CID 167070283) is N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide is Cn1cc(NC2CCCCCCCC2)cc1C(=O)Nc1cc(C(=O)C2CCCCCCCC2)n(C)c1.
What is the InChIKey of N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide?
The InChIKey is YKBPQVYTUYBBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O2/c1-33-22-26(19-27(33)29(35)23-15-11-7-3-4-8-12-16-23)32-30(36)28-20-25(21-34(28)2)31-24-17-13-9-5-6-10-14-18-24/h19-24,31H,3-18H2,1-2H3,(H,32,36).
What are the key properties of N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide?
N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide has a molecular weight of 494.72 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(cyclononanecarbonyl)-1-methylpyrrol-3-yl]-4-(cyclononylamino)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 167070283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).