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

C35H45N9O8 — CID 122551352

IUPAC2-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
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C35H45N9O8/c1-41(2)11-8-10-37-32(46)26-14-22(19-42(26)3)39-34(48)28-15-23(20-44(28)5)40-33(47)27-13-21(18-43(27)4)38-31(45)9-7-12-52-30-17-25(36)24(35(49)50)16-29(30)51-6/h13-20H,7-12,36H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,49,50)
InChIKeyPZAJAMQUHBATAC-UHFFFAOYSA-N
MW719.80 g/mol
LogP2.97
Rot. Bonds17

About 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

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 (PubChem CID 122551352) has the molecular formula C35H45N9O8 and a molecular weight of 719.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID122551352
Molecular FormulaC35H45N9O8
Molecular Weight719.80 g/mol
Exact Mass719.34
IUPAC Name2-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
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCCN(C)C)n(C)c3)n(C)c2)n(C)c1
InChIInChI=1S/C35H45N9O8/c1-41(2)11-8-10-37-32(46)26-14-22(19-42(26)3)39-34(48)28-15-23(20-44(28)5)40-33(47)27-13-21(18-43(27)4)38-31(45)9-7-12-52-30-17-25(36)24(35(49)50)16-29(30)51-6/h13-20H,7-12,36H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,49,50)
InChIKeyPZAJAMQUHBATAC-UHFFFAOYSA-N
XLogP2.97
TPSA216.21 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.80
LogP ≤ 52.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)O)c(N)cc1OCCCC(=O)Nc1cc(C(=O)Nc2cc(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-[[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?
The InChIKey is PZAJAMQUHBATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N9O8/c1-41(2)11-8-10-37-32(46)26-14-22(19-42(26)3)39-34(48)28-15-23(20-44(28)5)40-33(47)27-13-21(18-43(27)4)38-31(45)9-7-12-52-30-17-25(36)24(35(49)50)16-29(30)51-6/h13-20H,7-12,36H2,1-6H3,(H,37,46)(H,38,45)(H,39,48)(H,40,47)(H,49,50).
What are the key properties of 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?
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 has a molecular weight of 719.80 g/mol, XLogP of 2.97, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122551352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).