4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C60H60ClN23O11 — CID 44571356

IUPAC4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)NCCC(=O)NCCC(=O)Nc4cn(C)c(C(=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)n4)n3)n2)n1
InChIInChI=1S/C60H60ClN23O11/c1-29(85)64-39-23-79(3)50(68-39)56(91)76-43-27-82(6)52(72-43)58(93)74-41-25-78(2)48(70-41)54(89)63-17-14-45(87)62-16-15-46(88)67-40-24-80(4)51(69-40)57(92)77-44-28-83(7)53(73-44)59(94)75-42-26-81(5)49(71-42)55(90)65-32-12-13-35-30(18-32)19-36(66-35)60(95)84-22-31(21-61)47-34-11-9-8-10-33(34)38(86)20-37(47)84/h8-13,18-20,23-28,31,66,86H,14-17,21-22H2,1-7H3,(H,62,87)(H,63,89)(H,64,85)(H,65,90)(H,67,88)(H,74,93)(H,75,94)(H,76,91)(H,77,92)
InChIKeyLTUIFBYHDFVGDT-UHFFFAOYSA-N
MW1314.74 g/mol
LogP3.90
Rot. Bonds21

About 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 44571356) has the molecular formula C60H60ClN23O11 and a molecular weight of 1314.74 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID44571356
Molecular FormulaC60H60ClN23O11
Molecular Weight1314.74 g/mol
Exact Mass1313.45
IUPAC Name4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)NCCC(=O)NCCC(=O)Nc4cn(C)c(C(=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)n4)n3)n2)n1
InChIInChI=1S/C60H60ClN23O11/c1-29(85)64-39-23-79(3)50(68-39)56(91)76-43-27-82(6)52(72-43)58(93)74-41-25-78(2)48(70-41)54(89)63-17-14-45(87)62-16-15-46(88)67-40-24-80(4)51(69-40)57(92)77-44-28-83(7)53(73-44)59(94)75-42-26-81(5)49(71-42)55(90)65-32-12-13-35-30(18-32)19-36(66-35)60(95)84-22-31(21-61)47-34-11-9-8-10-33(34)38(86)20-37(47)84/h8-13,18-20,23-28,31,66,86H,14-17,21-22H2,1-7H3,(H,62,87)(H,63,89)(H,64,85)(H,65,90)(H,67,88)(H,74,93)(H,75,94)(H,76,91)(H,77,92)
InChIKeyLTUIFBYHDFVGDT-UHFFFAOYSA-N
XLogP3.90
TPSA425.15 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.74
LogP ≤ 53.90
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 44571356) is 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cn(C)c(C(=O)NCCC(=O)NCCC(=O)Nc4cn(C)c(C(=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)n4)n3)n2)n1.
What is the InChIKey of 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is LTUIFBYHDFVGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H60ClN23O11/c1-29(85)64-39-23-79(3)50(68-39)56(91)76-43-27-82(6)52(72-43)58(93)74-41-25-78(2)48(70-41)54(89)63-17-14-45(87)62-16-15-46(88)67-40-24-80(4)51(69-40)57(92)77-44-28-83(7)53(73-44)59(94)75-42-26-81(5)49(71-42)55(90)65-32-12-13-35-30(18-32)19-36(66-35)60(95)84-22-31(21-61)47-34-11-9-8-10-33(34)38(86)20-37(47)84/h8-13,18-20,23-28,31,66,86H,14-17,21-22H2,1-7H3,(H,62,87)(H,63,89)(H,64,85)(H,65,90)(H,67,88)(H,74,93)(H,75,94)(H,76,91)(H,77,92).
What are the key properties of 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1314.74 g/mol, XLogP of 3.90, 21 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[[2-[[3-[[3-[[2-[[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]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 44571356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).