N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

C84H95N27O11 — CID 155532315

IUPACN-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)CCCOc5ccc(-c6nc7cc(-c8nc9cc(N%10CCN(C)CC%10)ccc9[nH]8)ccc7[nH]6)cc5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C84H95N27O11/c1-101(2)27-13-24-86-77(114)64-35-52(43-104(64)5)89-80(117)67-38-55(46-107(67)8)92-81(118)68-39-54(45-108(68)9)91-79(116)66-37-51(42-106(66)7)88-76(113)61(23-25-87-78(115)65-36-53(44-105(65)6)90-82(119)69-40-56(47-109(69)10)93-84(121)75-99-70(48-110(75)11)100-83(120)74-85-26-28-103(74)4)94-71(112)14-12-33-122-58-19-15-49(16-20-58)72-95-59-21-17-50(34-62(59)97-72)73-96-60-22-18-57(41-63(60)98-73)111-31-29-102(3)30-32-111/h15-22,26,28,34-48,61H,12-14,23-25,27,29-33H2,1-11H3,(H,86,114)(H,87,115)(H,88,113)(H,89,117)(H,90,119)(H,91,116)(H,92,118)(H,93,121)(H,94,112)(H,95,97)(H,96,98)(H,100,120)/t61-/m1/s1
InChIKeyLCGAPZNSGYRFSK-QRXDBQBNSA-N
MW1658.86 g/mol
LogP7.32
Rot. Bonds32

About N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide

N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (PubChem CID 155532315) has the molecular formula C84H95N27O11 and a molecular weight of 1658.86 g/mol. Its IUPAC name is N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
PubChem CID155532315
Molecular FormulaC84H95N27O11
Molecular Weight1658.86 g/mol
Exact Mass1657.77
IUPAC NameN-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
SMILESCN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)CCCOc5ccc(-c6nc7cc(-c8nc9cc(N%10CCN(C)CC%10)ccc9[nH]8)ccc7[nH]6)cc5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C84H95N27O11/c1-101(2)27-13-24-86-77(114)64-35-52(43-104(64)5)89-80(117)67-38-55(46-107(67)8)92-81(118)68-39-54(45-108(68)9)91-79(116)66-37-51(42-106(66)7)88-76(113)61(23-25-87-78(115)65-36-53(44-105(65)6)90-82(119)69-40-56(47-109(69)10)93-84(121)75-99-70(48-110(75)11)100-83(120)74-85-26-28-103(74)4)94-71(112)14-12-33-122-58-19-15-49(16-20-58)72-95-59-21-17-50(34-62(59)97-72)73-96-60-22-18-57(41-63(60)98-73)111-31-29-102(3)30-32-111/h15-22,26,28,34-48,61H,12-14,23-25,27,29-33H2,1-11H3,(H,86,114)(H,87,115)(H,88,113)(H,89,117)(H,90,119)(H,91,116)(H,92,118)(H,93,121)(H,94,112)(H,95,97)(H,96,98)(H,100,120)/t61-/m1/s1
InChIKeyLCGAPZNSGYRFSK-QRXDBQBNSA-N
XLogP7.32
TPSA432.53 Ų
H-Bond Donors12
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001658.86
LogP ≤ 57.32
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?
The IUPAC name of N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide (CID 155532315) is N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide.
What is the SMILES notation for N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?
The canonical SMILES for N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@@H](CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)CCCOc5ccc(-c6nc7cc(-c8nc9cc(N%10CCN(C)CC%10)ccc9[nH]8)ccc7[nH]6)cc5)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?
The InChIKey is LCGAPZNSGYRFSK-QRXDBQBNSA-N. The full InChI is InChI=1S/C84H95N27O11/c1-101(2)27-13-24-86-77(114)64-35-52(43-104(64)5)89-80(117)67-38-55(46-107(67)8)92-81(118)68-39-54(45-108(68)9)91-79(116)66-37-51(42-106(66)7)88-76(113)61(23-25-87-78(115)65-36-53(44-105(65)6)90-82(119)69-40-56(47-109(69)10)93-84(121)75-99-70(48-110(75)11)100-83(120)74-85-26-28-103(74)4)94-71(112)14-12-33-122-58-19-15-49(16-20-58)72-95-59-21-17-50(34-62(59)97-72)73-96-60-22-18-57(41-63(60)98-73)111-31-29-102(3)30-32-111/h15-22,26,28,34-48,61H,12-14,23-25,27,29-33H2,1-11H3,(H,86,114)(H,87,115)(H,88,113)(H,89,117)(H,90,119)(H,91,116)(H,92,118)(H,93,121)(H,94,112)(H,95,97)(H,96,98)(H,100,120)/t61-/m1/s1.
What are the key properties of N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide?
N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide has a molecular weight of 1658.86 g/mol, XLogP of 7.32, 32 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-[[(3R)-4-[[5-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-[4-[4-[5-[5-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide is sourced from PubChem (CID 155532315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).