4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

C96H99ClN24O16 — CID 159270327

About 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide

4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 159270327) has the molecular formula C96H99ClN24O16 and a molecular weight of 1880.45 g/mol. Its IUPAC name is 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 159270327
• Molecular Formula: C96H99ClN24O16
• Molecular Weight: 1880.45 g/mol
• Exact Mass: 1878.74
• IUPAC Name: 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cn(C)c(C(=O)Nc4cn(C)c(C(=O)NCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Cc7cc(C(=O)Cc8cn(C)c(C(=O)CCCC(=O)Cc9cc(C(=O)Cc%10cc(C(=O)Cc%11ccc%12[nH]c(C(=O)N%13CC(CCl)c%14c%13cc(O)c%13ccccc%14%13)cc%12c%11)n(C)c%10)n(C)c9)n8)n(C)c7)n(C)c6)n(C)c5)n4)n3)n(C)c2)n1
• InChI: InChI=1S/C96H99ClN24O16/c1-52(122)100-81-49-119(10)88(106-81)94(135)104-61-37-75(116(7)47-61)92(133)109-82-50-120(11)89(108-82)95(136)110-83-51-118(9)87(107-83)93(134)99-25-23-84(130)101-59-35-74(115(6)45-59)91(132)103-60-36-73(114(5)46-60)90(131)98-24-15-17-64(124)28-55-30-71(112(3)42-55)80(129)38-62-48-117(8)86(102-62)76(125)20-14-16-63(123)27-54-29-69(111(2)41-54)79(128)33-56-31-70(113(4)43-56)78(127)32-53-21-22-67-57(26-53)34-68(105-67)96(137)121-44-58(40-97)85-66-19-13-12-18-65(66)77(126)39-72(85)121/h12-13,18-19,21-22,26,29-31,34-37,39,41-43,45-51,58,105,126H,14-17,20,23-25,27-28,32-33,38,40,44H2,1-11H3,(H,98,131)(H,99,134)(H,100,122)(H,101,130)(H,103,132)(H,104,135)(H,109,133)(H,110,136)
• InChIKey: KXPZWLACNNPSNG-UHFFFAOYSA-N
• XLogP: 9.46
• TPSA: 492.41 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.45
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

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-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide (CID 159270327) is 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-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-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-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)Nc4cn(C)c(C(=O)NCCC(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Cc7cc(C(=O)Cc8cn(C)c(C(=O)CCCC(=O)Cc9cc(C(=O)Cc%10cc(C(=O)Cc%11ccc%12[nH]c(C(=O)N%13CC(CCl)c%14c%13cc(O)c%13ccccc%14%13)cc%12c%11)n(C)c%10)n(C)c9)n8)n(C)c7)n(C)c6)n(C)c5)n4)n3)n(C)c2)n1.

What is the InChIKey of 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

The InChIKey is KXPZWLACNNPSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H99ClN24O16/c1-52(122)100-81-49-119(10)88(106-81)94(135)104-61-37-75(116(7)47-61)92(133)109-82-50-120(11)89(108-82)95(136)110-83-51-118(9)87(107-83)93(134)99-25-23-84(130)101-59-35-74(115(6)45-59)91(132)103-60-36-73(114(5)46-60)90(131)98-24-15-17-64(124)28-55-30-71(112(3)42-55)80(129)38-62-48-117(8)86(102-62)76(125)20-14-16-63(123)27-54-29-69(111(2)41-54)79(128)33-56-31-70(113(4)43-56)78(127)32-53-21-22-67-57(26-53)34-68(105-67)96(137)121-44-58(40-97)85-66-19-13-12-18-65(66)77(126)39-72(85)121/h12-13,18-19,21-22,26,29-31,34-37,39,41-43,45-51,58,105,126H,14-17,20,23-25,27-28,32-33,38,40,44H2,1-11H3,(H,98,131)(H,99,134)(H,100,122)(H,101,130)(H,103,132)(H,104,135)(H,109,133)(H,110,136).

What are the key properties of 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide?

4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 1880.45 g/mol, XLogP of 9.46, 39 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[5-[[2-[[2-[[3-[[5-[[5-[[5-[5-[2-[2-[6-[5-[2-[5-[2-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetyl]-1-methylpyrrol-3-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 159270327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).