2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate

C73H92N16O18 — CID 158637766

IUPAC2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)cc1[N+](=O)[O-].COc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Cc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C37H46N8O10.C36H46N8O8/c1-41(2)12-9-11-38-35(48)30-17-25(22-44(30)5)40-36(49)29-14-23(20-42(29)3)15-31(46)28-16-24(21-43(28)4)39-34(47)10-8-13-55-33-19-27(45(51)52)26(37(50)54-7)18-32(33)53-6;1-41(2)11-8-10-38-34(47)29-16-24(21-44(29)5)40-35(48)28-13-22(19-42(28)3)14-30(45)27-15-23(20-43(27)4)39-33(46)9-7-12-52-32-18-26(37)25(36(49)50)17-31(32)51-6/h14,16-22H,8-13,15H2,1-7H3,(H,38,48)(H,39,47)(H,40,49);13,15-21H,7-12,14,37H2,1-6H3,(H,38,47)(H,39,46)(H,40,48)(H,49,50)
InChIKeyHZZFTRBMPOFJCR-UHFFFAOYSA-N
MW1481.63 g/mol
LogP6.71
Rot. Bonds37

About 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate

2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate (PubChem CID 158637766) has the molecular formula C73H92N16O18 and a molecular weight of 1481.63 g/mol. Its IUPAC name is 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate
PubChem CID158637766
Molecular FormulaC73H92N16O18
Molecular Weight1481.63 g/mol
Exact Mass1480.68
IUPAC Name2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)cc1[N+](=O)[O-].COc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Cc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C37H46N8O10.C36H46N8O8/c1-41(2)12-9-11-38-35(48)30-17-25(22-44(30)5)40-36(49)29-14-23(20-42(29)3)15-31(46)28-16-24(21-43(28)4)39-34(47)10-8-13-55-33-19-27(45(51)52)26(37(50)54-7)18-32(33)53-6;1-41(2)11-8-10-38-34(47)29-16-24(21-44(29)5)40-35(48)28-13-22(19-42(28)3)14-30(45)27-15-23(20-43(27)4)39-33(46)9-7-12-52-32-18-26(37)25(36(49)50)17-31(32)51-6/h14,16-22H,8-13,15H2,1-7H3,(H,38,48)(H,39,47)(H,40,49);13,15-21H,7-12,14,37H2,1-6H3,(H,38,47)(H,39,46)(H,40,48)(H,49,50)
InChIKeyHZZFTRBMPOFJCR-UHFFFAOYSA-N
XLogP6.71
TPSA414.48 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001481.63
LogP ≤ 56.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate with MolForge

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Related Compounds

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
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
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
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-(3-acetamidopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 20692572
methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 158605579
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-[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
4-[4-(6-aminopurin-9-yl)butanoylamino]-N-[3-(dimethylamino)propyl]-1-methylpyrrole-2-carboxamide
CID 11597103
N-[2-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 136861612

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate?
The IUPAC name of 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate (CID 158637766) is 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate?
The canonical SMILES for 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate is COC(=O)c1cc(OC)c(OCCCC(=O)Nc2cc(C(=O)Cc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n(C)c4)n(C)c3)n(C)c2)cc1[N+](=O)[O-].COc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Cc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1.
What is the InChIKey of 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate?
The InChIKey is HZZFTRBMPOFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O10.C36H46N8O8/c1-41(2)12-9-11-38-35(48)30-17-25(22-44(30)5)40-36(49)29-14-23(20-42(29)3)15-31(46)28-16-24(21-43(28)4)39-34(47)10-8-13-55-33-19-27(45(51)52)26(37(50)54-7)18-32(33)53-6;1-41(2)11-8-10-38-34(47)29-16-24(21-44(29)5)40-35(48)28-13-22(19-42(28)3)14-30(45)27-15-23(20-43(27)4)39-33(46)9-7-12-52-32-18-26(37)25(36(49)50)17-31(32)51-6/h14,16-22H,8-13,15H2,1-7H3,(H,38,48)(H,39,47)(H,40,49);13,15-21H,7-12,14,37H2,1-6H3,(H,38,47)(H,39,46)(H,40,48)(H,49,50).
What are the key properties of 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate?
2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate has a molecular weight of 1481.63 g/mol, XLogP of 6.71, 37 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxybenzoic acid;methyl 4-[4-[[5-[2-[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]amino]-4-oxobutoxy]-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 158637766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).