1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C30H39N13O7 — CID 20614344

About 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 20614344) has the molecular formula C30H39N13O7 and a molecular weight of 693.73 g/mol. Its IUPAC name is 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• PubChem CID: 20614344
• Molecular Formula: C30H39N13O7
• Molecular Weight: 693.73 g/mol
• Exact Mass: 693.31
• IUPAC Name: 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
• SMILES: CNc1cn(C)c(C(=O)Nc2c[nH]c(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)O)n(CC(=O)NCC(=O)NCCCN(C)C)c4)n3)c2)n1
• InChI: InChI=1S/C30H39N13O7/c1-31-21-14-41(4)25(37-21)28(47)35-17-9-19(33-11-17)27(46)39-22-15-42(5)26(38-22)29(48)36-18-10-20(30(49)50)43(13-18)16-24(45)34-12-23(44)32-7-6-8-40(2)3/h9-11,13-15,31,33H,6-8,12,16H2,1-5H3,(H,32,44)(H,34,45)(H,35,47)(H,36,48)(H,39,46)(H,49,50)
• InChIKey: XXQSFGMCMOMJMY-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 254.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.73
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 20614344) is 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is CNc1cn(C)c(C(=O)Nc2c[nH]c(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)O)n(CC(=O)NCC(=O)NCCCN(C)C)c4)n3)c2)n1.

What is the InChIKey of 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

The InChIKey is XXQSFGMCMOMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N13O7/c1-31-21-14-41(4)25(37-21)28(47)35-17-9-19(33-11-17)27(46)39-22-15-42(5)26(38-22)29(48)36-18-10-20(30(49)50)43(13-18)16-24(45)34-12-23(44)32-7-6-8-40(2)3/h9-11,13-15,31,33H,6-8,12,16H2,1-5H3,(H,32,44)(H,34,45)(H,35,47)(H,36,48)(H,39,46)(H,49,50).

What are the key properties of 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?

1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 693.73 g/mol, XLogP of -0.04, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[3-(dimethylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]-4-[[1-methyl-4-[[4-[[1-methyl-4-(methylamino)imidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 20614344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).