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

C53H81N17O10 — CID 102009615

IUPAC4-[[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
SMILESCCCn1cc(NC(=O)c2cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)c3cc(NC(=O)c4cc(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cn4CCC)cn3CCC)cn2CCC)cc1C(=O)NCCCN(C)C
InChIInChI=1S/C53H81N17O10/c1-7-17-67-33-37(24-40(67)50(77)56-16-13-21-66(5)6)64-52(79)42-22-35(31-69(42)19-9-3)62-47(74)29-58-44(71)26-57-46(73)28-61-51(78)41-25-38(34-68(41)18-8-2)65-53(80)43-23-36(32-70(43)20-10-4)63-48(75)30-59-45(72)27-60-49(76)39(55)14-11-12-15-54/h22-25,31-34,39H,7-21,26-30,54-55H2,1-6H3,(H,56,77)(H,57,73)(H,58,71)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,80)
InChIKeyGZNPPCSFNRLWRT-UHFFFAOYSA-N
MW1116.34 g/mol
LogP0.95
Rot. Bonds35

About 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

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 (PubChem CID 102009615) has the molecular formula C53H81N17O10 and a molecular weight of 1116.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID102009615
Molecular FormulaC53H81N17O10
Molecular Weight1116.34 g/mol
Exact Mass1115.64
IUPAC Name4-[[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
SMILESCCCn1cc(NC(=O)c2cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)c3cc(NC(=O)c4cc(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cn4CCC)cn3CCC)cn2CCC)cc1C(=O)NCCCN(C)C
InChIInChI=1S/C53H81N17O10/c1-7-17-67-33-37(24-40(67)50(77)56-16-13-21-66(5)6)64-52(79)42-22-35(31-69(42)19-9-3)62-47(74)29-58-44(71)26-57-46(73)28-61-51(78)41-25-38(34-68(41)18-8-2)65-53(80)43-23-36(32-70(43)20-10-4)63-48(75)30-59-45(72)27-60-49(76)39(55)14-11-12-15-54/h22-25,31-34,39H,7-21,26-30,54-55H2,1-6H3,(H,56,77)(H,57,73)(H,58,71)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,80)
InChIKeyGZNPPCSFNRLWRT-UHFFFAOYSA-N
XLogP0.95
TPSA366.00 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds35
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.34
LogP ≤ 50.95
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCn1cc(NC(=O)c2cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)c3cc(NC(=O)c4cc(NC(=O)CNC(=O)CNC(=O)C(N)CCCCN)cn4CCC)cn3CCC)cn2CCC)cc1C(=O)NCCCN(C)C.
What is the InChIKey of 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?
The InChIKey is GZNPPCSFNRLWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81N17O10/c1-7-17-67-33-37(24-40(67)50(77)56-16-13-21-66(5)6)64-52(79)42-22-35(31-69(42)19-9-3)62-47(74)29-58-44(71)26-57-46(73)28-61-51(78)41-25-38(34-68(41)18-8-2)65-53(80)43-23-36(32-70(43)20-10-4)63-48(75)30-59-45(72)27-60-49(76)39(55)14-11-12-15-54/h22-25,31-34,39H,7-21,26-30,54-55H2,1-6H3,(H,56,77)(H,57,73)(H,58,71)(H,59,72)(H,60,76)(H,61,78)(H,62,74)(H,63,75)(H,64,79)(H,65,80).
What are the key properties of 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?
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 has a molecular weight of 1116.34 g/mol, XLogP of 0.95, 35 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102009615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).