4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C61H60ClN19O10 — CID 46229660

IUPAC4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C61H60ClN19O10/c1-31(82)64-47-28-78(5)52(71-47)58(88)68-37-21-45(77(4)27-37)57(87)74-49-30-80(7)54(73-49)60(90)66-35-19-43(75(2)25-35)55(85)63-16-10-13-50(84)70-48-29-79(6)53(72-48)59(89)67-36-20-44(76(3)26-36)56(86)65-34-14-15-40-32(17-34)18-41(69-40)61(91)81-24-33(23-62)51-39-12-9-8-11-38(39)46(83)22-42(51)81/h8-9,11-12,14-15,17-22,25-30,33,69,83H,10,13,16,23-24H2,1-7H3,(H,63,85)(H,64,82)(H,65,86)(H,66,90)(H,67,89)(H,68,88)(H,70,84)(H,74,87)
InChIKeyQADBHFOEKBGMJF-UHFFFAOYSA-N
MW1254.73 g/mol
LogP6.59
Rot. Bonds19

About 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 46229660) has the molecular formula C61H60ClN19O10 and a molecular weight of 1254.73 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID46229660
Molecular FormulaC61H60ClN19O10
Molecular Weight1254.73 g/mol
Exact Mass1253.45
IUPAC Name4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1
InChIInChI=1S/C61H60ClN19O10/c1-31(82)64-47-28-78(5)52(71-47)58(88)68-37-21-45(77(4)27-37)57(87)74-49-30-80(7)54(73-49)60(90)66-35-19-43(75(2)25-35)55(85)63-16-10-13-50(84)70-48-29-79(6)53(72-48)59(89)67-36-20-44(76(3)26-36)56(86)65-34-14-15-40-32(17-34)18-41(69-40)61(91)81-24-33(23-62)51-39-12-9-8-11-38(39)46(83)22-42(51)81/h8-9,11-12,14-15,17-22,25-30,33,69,83H,10,13,16,23-24H2,1-7H3,(H,63,85)(H,64,82)(H,65,86)(H,66,90)(H,67,89)(H,68,88)(H,70,84)(H,74,87)
InChIKeyQADBHFOEKBGMJF-UHFFFAOYSA-N
XLogP6.59
TPSA357.38 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.73
LogP ≤ 56.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 46229660) is 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)Nc6cc(C(=O)Nc7ccc8[nH]c(C(=O)N9CC(CCl)c%10c9cc(O)c9ccccc%109)cc8c7)n(C)c6)n5)n(C)c4)n3)n(C)c2)n1.
What is the InChIKey of 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is QADBHFOEKBGMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60ClN19O10/c1-31(82)64-47-28-78(5)52(71-47)58(88)68-37-21-45(77(4)27-37)57(87)74-49-30-80(7)54(73-49)60(90)66-35-19-43(75(2)25-35)55(85)63-16-10-13-50(84)70-48-29-79(6)53(72-48)59(89)67-36-20-44(76(3)26-36)56(86)65-34-14-15-40-32(17-34)18-41(69-40)61(91)81-24-33(23-62)51-39-12-9-8-11-38(39)46(83)22-42(51)81/h8-9,11-12,14-15,17-22,25-30,33,69,83H,10,13,16,23-24H2,1-7H3,(H,63,85)(H,64,82)(H,65,86)(H,66,90)(H,67,89)(H,68,88)(H,70,84)(H,74,87).
What are the key properties of 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1254.73 g/mol, XLogP of 6.59, 19 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[5-[[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]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 46229660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).