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

C47H60N16O8 — CID 15959173

IUPAC4-(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
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C47H60N16O8/c1-57(2)14-10-13-49-42(66)34-17-30(24-58(34)3)53-46(70)38-20-33(27-62(38)7)56-45(69)37-16-29(23-61(37)6)52-41(65)21-50-43(67)35-18-31(25-59(35)4)54-47(71)39-19-32(26-63(39)8)55-44(68)36-15-28(22-60(36)5)51-40(64)11-9-12-48/h15-20,22-27H,9-14,21,48H2,1-8H3,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)
InChIKeyFZUBGGOMPVQECJ-UHFFFAOYSA-N
MW977.10 g/mol
LogP2.45
Rot. Bonds21

About 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

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 (PubChem CID 15959173) has the molecular formula C47H60N16O8 and a molecular weight of 977.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID15959173
Molecular FormulaC47H60N16O8
Molecular Weight977.10 g/mol
Exact Mass976.48
IUPAC Name4-(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
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C47H60N16O8/c1-57(2)14-10-13-49-42(66)34-17-30(24-58(34)3)53-46(70)38-20-33(27-62(38)7)56-45(69)37-16-29(23-61(37)6)52-41(65)21-50-43(67)35-18-31(25-59(35)4)54-47(71)39-19-32(26-63(39)8)55-44(68)36-15-28(22-60(36)5)51-40(64)11-9-12-48/h15-20,22-27H,9-14,21,48H2,1-8H3,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69)
InChIKeyFZUBGGOMPVQECJ-UHFFFAOYSA-N
XLogP2.45
TPSA291.64 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.10
LogP ≤ 52.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
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CID 20692572
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-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1,4-dimethylpyrrole-2-carboxamide
CID 59057978
2-amino-4-[4-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid
CID 122551352
N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 102468386
4-[[4-(aziridine-1-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 88651473
3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium
CID 101059691
4-[[2-[[2-[[2-[[4-[[4-[[2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]acetyl]amino]-1-propylpyrrole-2-carbonyl]amino]-1-propylpyrrole-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-propylpyrrol-3-yl]-1-propylpyrrole-2-carboxamide
CID 102009615
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
N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
CID 21296202
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-(oxirane-2-carbonylamino)pyrrole-2-carboxamide
CID 21296195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6cc(NC(=O)CCCN)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 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?
The InChIKey is FZUBGGOMPVQECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60N16O8/c1-57(2)14-10-13-49-42(66)34-17-30(24-58(34)3)53-46(70)38-20-33(27-62(38)7)56-45(69)37-16-29(23-61(37)6)52-41(65)21-50-43(67)35-18-31(25-59(35)4)54-47(71)39-19-32(26-63(39)8)55-44(68)36-15-28(22-60(36)5)51-40(64)11-9-12-48/h15-20,22-27H,9-14,21,48H2,1-8H3,(H,49,66)(H,50,67)(H,51,64)(H,52,65)(H,53,70)(H,54,71)(H,55,68)(H,56,69).
What are the key properties of 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?
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 has a molecular weight of 977.10 g/mol, XLogP of 2.45, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15959173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).