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

C66H69ClN22O12 — CID 56963793

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

4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 56963793) has the molecular formula C66H69ClN22O12 and a molecular weight of 1397.87 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 56963793
• Molecular Formula: C66H69ClN22O12
• Molecular Weight: 1397.87 g/mol
• Exact Mass: 1396.52
• IUPAC Name: 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)NCCC(=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
• InChI: InChI=1S/C66H69ClN22O12/c1-34(90)71-48-30-86(5)59(78-48)65(100)82-51-33-88(7)58(81-51)64(99)74-39-24-46(84(3)29-39)61(96)69-19-16-53(93)72-38-23-45(83(2)28-38)60(95)68-18-10-13-52(92)76-49-31-85(4)56(79-49)62(97)70-20-17-54(94)77-50-32-87(6)57(80-50)63(98)73-37-14-15-42-35(21-37)22-43(75-42)66(101)89-27-36(26-67)55-41-12-9-8-11-40(41)47(91)25-44(55)89/h8-9,11-12,14-15,21-25,28-33,36,75,91H,10,13,16-20,26-27H2,1-7H3,(H,68,95)(H,69,96)(H,70,97)(H,71,90)(H,72,93)(H,73,98)(H,74,99)(H,76,92)(H,77,94)(H,82,100)
• InChIKey: PEFTUCAGMTWGMK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 428.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1397.87
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 56963793) is 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]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-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]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)NCCC(=O)Nc4cc(C(=O)NCCCC(=O)Nc5cn(C)c(C(=O)NCCC(=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-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is PEFTUCAGMTWGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H69ClN22O12/c1-34(90)71-48-30-86(5)59(78-48)65(100)82-51-33-88(7)58(81-51)64(99)74-39-24-46(84(3)29-39)61(96)69-19-16-53(93)72-38-23-45(83(2)28-38)60(95)68-18-10-13-52(92)76-49-31-85(4)56(79-49)62(97)70-20-17-54(94)77-50-32-87(6)57(80-50)63(98)73-37-14-15-42-35(21-37)22-43(75-42)66(101)89-27-36(26-67)55-41-12-9-8-11-40(41)47(91)25-44(55)89/h8-9,11-12,14-15,21-25,28-33,36,75,91H,10,13,16-20,26-27H2,1-7H3,(H,68,95)(H,69,96)(H,70,97)(H,71,90)(H,72,93)(H,73,98)(H,74,99)(H,76,92)(H,77,94)(H,82,100).

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

4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1397.87 g/mol, XLogP of 5.00, 25 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-[[5-[[3-[[5-[[4-[[2-[[3-[[2-[[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 56963793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).