N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide

C49H63N9O8 — CID 170724222

IUPACN-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide
SMILESCC(C)CCCC(=O)Nc1cc(C(=O)Nc2ccc(-c3cc(C(=O)Nc4ccc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN5C(=O)CC(C(C)C)C5=O)cc4)n(C)c3)cc2)n(C)c1
InChIInChI=1S/C49H63N9O8/c1-30(2)12-11-14-43(60)52-38-25-41(57(7)29-38)48(65)54-35-17-15-33(16-18-35)34-24-40(56(6)28-34)47(64)55-37-21-19-36(20-22-37)53-46(63)32(5)51-44(61)27-50-42(59)13-9-8-10-23-58-45(62)26-39(31(3)4)49(58)66/h15-22,24-25,28-32,39H,8-14,23,26-27H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)(H,53,63)(H,54,65)(H,55,64)
InChIKeyBFQBXLHIMJYEIO-UHFFFAOYSA-N
MW906.10 g/mol
LogP6.45
Rot. Bonds22

About N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide

N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide (PubChem CID 170724222) has the molecular formula C49H63N9O8 and a molecular weight of 906.10 g/mol. Its IUPAC name is N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide
PubChem CID170724222
Molecular FormulaC49H63N9O8
Molecular Weight906.10 g/mol
Exact Mass905.48
IUPAC NameN-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide
SMILESCC(C)CCCC(=O)Nc1cc(C(=O)Nc2ccc(-c3cc(C(=O)Nc4ccc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN5C(=O)CC(C(C)C)C5=O)cc4)n(C)c3)cc2)n(C)c1
InChIInChI=1S/C49H63N9O8/c1-30(2)12-11-14-43(60)52-38-25-41(57(7)29-38)48(65)54-35-17-15-33(16-18-35)34-24-40(56(6)28-34)47(64)55-37-21-19-36(20-22-37)53-46(63)32(5)51-44(61)27-50-42(59)13-9-8-10-23-58-45(62)26-39(31(3)4)49(58)66/h15-22,24-25,28-32,39H,8-14,23,26-27H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)(H,53,63)(H,54,65)(H,55,64)
InChIKeyBFQBXLHIMJYEIO-UHFFFAOYSA-N
XLogP6.45
TPSA221.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.10
LogP ≤ 56.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-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 N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide (CID 170724222) is N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide is CC(C)CCCC(=O)Nc1cc(C(=O)Nc2ccc(-c3cc(C(=O)Nc4ccc(NC(=O)C(C)NC(=O)CNC(=O)CCCCCN5C(=O)CC(C(C)C)C5=O)cc4)n(C)c3)cc2)n(C)c1.
What is the InChIKey of N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide?
The InChIKey is BFQBXLHIMJYEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N9O8/c1-30(2)12-11-14-43(60)52-38-25-41(57(7)29-38)48(65)54-35-17-15-33(16-18-35)34-24-40(56(6)28-34)47(64)55-37-21-19-36(20-22-37)53-46(63)32(5)51-44(61)27-50-42(59)13-9-8-10-23-58-45(62)26-39(31(3)4)49(58)66/h15-22,24-25,28-32,39H,8-14,23,26-27H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)(H,53,63)(H,54,65)(H,55,64).
What are the key properties of N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide?
N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide has a molecular weight of 906.10 g/mol, XLogP of 6.45, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]propanoylamino]phenyl]-1-methyl-4-[4-[[1-methyl-4-(5-methylhexanoylamino)pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 170724222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).