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

C58H59ClN18O10 — CID 46229661

IUPAC4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n(C)c5)n4)n(C)c3)n2)n1
InChIInChI=1S/C58H59ClN18O10/c1-30(78)62-44-27-74(4)50(69-44)55(84)61-17-15-48(81)68-46-29-76(6)52(71-46)56(85)64-34-20-41(72(2)25-34)53(82)60-16-9-12-47(80)67-45-28-75(5)51(70-45)57(86)65-35-21-42(73(3)26-35)54(83)63-33-13-14-38-31(18-33)19-39(66-38)58(87)77-24-32(23-59)49-37-11-8-7-10-36(37)43(79)22-40(49)77/h7-8,10-11,13-14,18-22,25-29,32,66,79H,9,12,15-17,23-24H2,1-6H3,(H,60,82)(H,61,84)(H,62,78)(H,63,83)(H,64,85)(H,65,86)(H,67,80)(H,68,81)
InChIKeyWBNAAPWPCOGDAW-UHFFFAOYSA-N
MW1203.68 g/mol
LogP5.51
Rot. Bonds20

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

4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (PubChem CID 46229661) has the molecular formula C58H59ClN18O10 and a molecular weight of 1203.68 g/mol. Its IUPAC name is 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
PubChem CID46229661
Molecular FormulaC58H59ClN18O10
Molecular Weight1203.68 g/mol
Exact Mass1202.44
IUPAC Name4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n(C)c5)n4)n(C)c3)n2)n1
InChIInChI=1S/C58H59ClN18O10/c1-30(78)62-44-27-74(4)50(69-44)55(84)61-17-15-48(81)68-46-29-76(6)52(71-46)56(85)64-34-20-41(72(2)25-34)53(82)60-16-9-12-47(80)67-45-28-75(5)51(70-45)57(86)65-35-21-42(73(3)26-35)54(83)63-33-13-14-38-31(18-33)19-39(66-38)58(87)77-24-32(23-59)49-37-11-8-7-10-36(37)43(79)22-40(49)77/h7-8,10-11,13-14,18-22,25-29,32,66,79H,9,12,15-17,23-24H2,1-6H3,(H,60,82)(H,61,84)(H,62,78)(H,63,83)(H,64,85)(H,65,86)(H,67,80)(H,68,81)
InChIKeyWBNAAPWPCOGDAW-UHFFFAOYSA-N
XLogP5.51
TPSA352.45 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.68
LogP ≤ 55.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide (CID 46229661) is 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)NCCC(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cn(C)c(C(=O)Nc5cc(C(=O)Nc6ccc7[nH]c(C(=O)N8CC(CCl)c9c8cc(O)c8ccccc98)cc7c6)n(C)c5)n4)n(C)c3)n2)n1.
What is the InChIKey of 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
The InChIKey is WBNAAPWPCOGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H59ClN18O10/c1-30(78)62-44-27-74(4)50(69-44)55(84)61-17-15-48(81)68-46-29-76(6)52(71-46)56(85)64-34-20-41(72(2)25-34)53(82)60-16-9-12-47(80)67-45-28-75(5)51(70-45)57(86)65-35-21-42(73(3)26-35)54(83)63-33-13-14-38-31(18-33)19-39(66-38)58(87)77-24-32(23-59)49-37-11-8-7-10-36(37)43(79)22-40(49)77/h7-8,10-11,13-14,18-22,25-29,32,66,79H,9,12,15-17,23-24H2,1-6H3,(H,60,82)(H,61,84)(H,62,78)(H,63,83)(H,64,85)(H,65,86)(H,67,80)(H,68,81).
What are the key properties of 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide has a molecular weight of 1203.68 g/mol, XLogP of 5.51, 20 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[3-[[2-[[5-[[4-[[2-[[5-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).