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

C60H59ClN20O10 — CID 56677065

IUPAC4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C60H59ClN20O10/c1-30(82)63-44-26-77(4)52(69-44)58(89)73-47-29-80(7)51(72-47)57(88)66-35-20-42(76(3)25-35)55(86)65-34-19-41(75(2)24-34)54(85)62-16-10-13-48(84)68-45-27-78(5)53(70-45)59(90)74-46-28-79(6)50(71-46)56(87)64-33-14-15-38-31(17-33)18-39(67-38)60(91)81-23-32(22-61)49-37-12-9-8-11-36(37)43(83)21-40(49)81/h8-9,11-12,14-15,17-21,24-29,32,67,83H,10,13,16,22-23H2,1-7H3,(H,62,85)(H,63,82)(H,64,87)(H,65,86)(H,66,88)(H,68,84)(H,73,89)(H,74,90)
InChIKeyMXNQOFNHAGOWIQ-UHFFFAOYSA-N
MW1255.71 g/mol
LogP5.99
Rot. Bonds19

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

4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 56677065) has the molecular formula C60H59ClN20O10 and a molecular weight of 1255.71 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID56677065
Molecular FormulaC60H59ClN20O10
Molecular Weight1255.71 g/mol
Exact Mass1254.44
IUPAC Name4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n6)n5)n(C)c4)n(C)c3)n2)n1
InChIInChI=1S/C60H59ClN20O10/c1-30(82)63-44-26-77(4)52(69-44)58(89)73-47-29-80(7)51(72-47)57(88)66-35-20-42(76(3)25-35)55(86)65-34-19-41(75(2)24-34)54(85)62-16-10-13-48(84)68-45-27-78(5)53(70-45)59(90)74-46-28-79(6)50(71-46)56(87)64-33-14-15-38-31(17-33)18-39(67-38)60(91)81-23-32(22-61)49-37-12-9-8-11-36(37)43(83)21-40(49)81/h8-9,11-12,14-15,17-21,24-29,32,67,83H,10,13,16,22-23H2,1-7H3,(H,62,85)(H,63,82)(H,64,87)(H,65,86)(H,66,88)(H,68,84)(H,73,89)(H,74,90)
InChIKeyMXNQOFNHAGOWIQ-UHFFFAOYSA-N
XLogP5.99
TPSA370.27 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001255.71
LogP ≤ 55.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 56677065) is 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cn(C)c(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n6)n5)n(C)c4)n(C)c3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is MXNQOFNHAGOWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59ClN20O10/c1-30(82)63-44-26-77(4)52(69-44)58(89)73-47-29-80(7)51(72-47)57(88)66-35-20-42(76(3)25-35)55(86)65-34-19-41(75(2)24-34)54(85)62-16-10-13-48(84)68-45-27-78(5)53(70-45)59(90)74-46-28-79(6)50(71-46)56(87)64-33-14-15-38-31(17-33)18-39(67-38)60(91)81-23-32(22-61)49-37-12-9-8-11-36(37)43(83)21-40(49)81/h8-9,11-12,14-15,17-21,24-29,32,67,83H,10,13,16,22-23H2,1-7H3,(H,62,85)(H,63,82)(H,64,87)(H,65,86)(H,66,88)(H,68,84)(H,73,89)(H,74,90).
What are the key properties of 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1255.71 g/mol, XLogP of 5.99, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[5-[[5-[[4-[[2-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 56677065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).