4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C57H58ClN19O10 — CID 46229664

IUPAC4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)NCCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n5)n(C)c4)n3)n2)n1
InChIInChI=1S/C57H58ClN19O10/c1-29(78)61-41-25-75(5)51(66-41)56(86)71-44-28-74(4)49(68-44)54(84)60-17-15-46(81)65-42-26-73(3)48(67-42)53(83)59-16-9-12-45(80)62-33-20-39(72(2)24-33)52(82)70-43-27-76(6)50(69-43)55(85)63-32-13-14-36-30(18-32)19-37(64-36)57(87)77-23-31(22-58)47-35-11-8-7-10-34(35)40(79)21-38(47)77/h7-8,10-11,13-14,18-21,24-28,31,64,79H,9,12,15-17,22-23H2,1-6H3,(H,59,83)(H,60,84)(H,61,78)(H,62,80)(H,63,85)(H,65,81)(H,70,82)(H,71,86)
InChIKeyWFYKGZBQVFEUNJ-UHFFFAOYSA-N
MW1204.67 g/mol
LogP4.90
Rot. Bonds20

About 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 46229664) has the molecular formula C57H58ClN19O10 and a molecular weight of 1204.67 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID46229664
Molecular FormulaC57H58ClN19O10
Molecular Weight1204.67 g/mol
Exact Mass1203.43
IUPAC Name4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)NCCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n5)n(C)c4)n3)n2)n1
InChIInChI=1S/C57H58ClN19O10/c1-29(78)61-41-25-75(5)51(66-41)56(86)71-44-28-74(4)49(68-44)54(84)60-17-15-46(81)65-42-26-73(3)48(67-42)53(83)59-16-9-12-45(80)62-33-20-39(72(2)24-33)52(82)70-43-27-76(6)50(69-43)55(85)63-32-13-14-36-30(18-32)19-37(64-36)57(87)77-23-31(22-58)47-35-11-8-7-10-34(35)40(79)21-38(47)77/h7-8,10-11,13-14,18-21,24-28,31,64,79H,9,12,15-17,22-23H2,1-6H3,(H,59,83)(H,60,84)(H,61,78)(H,62,80)(H,63,85)(H,65,81)(H,70,82)(H,71,86)
InChIKeyWFYKGZBQVFEUNJ-UHFFFAOYSA-N
XLogP4.90
TPSA365.34 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.67
LogP ≤ 54.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-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-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 46229664) is 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NCCC(=O)Nc3cn(C)c(C(=O)NCCCC(=O)Nc4cc(C(=O)Nc5cn(C)c(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n5)n(C)c4)n3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is WFYKGZBQVFEUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58ClN19O10/c1-29(78)61-41-25-75(5)51(66-41)56(86)71-44-28-74(4)49(68-44)54(84)60-17-15-46(81)65-42-26-73(3)48(67-42)53(83)59-16-9-12-45(80)62-33-20-39(72(2)24-33)52(82)70-43-27-76(6)50(69-43)55(85)63-32-13-14-36-30(18-32)19-37(64-36)57(87)77-23-31(22-58)47-35-11-8-7-10-34(35)40(79)21-38(47)77/h7-8,10-11,13-14,18-21,24-28,31,64,79H,9,12,15-17,22-23H2,1-6H3,(H,59,83)(H,60,84)(H,61,78)(H,62,80)(H,63,85)(H,65,81)(H,70,82)(H,71,86).
What are the key properties of 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1204.67 g/mol, XLogP of 4.90, 20 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[3-[[2-[[4-[[5-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).