N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C70H84ClN25O13 — CID 170205750

About N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 170205750) has the molecular formula C70H84ClN25O13 and a molecular weight of 1519.06 g/mol. Its IUPAC name is N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 170205750
• Molecular Formula: C70H84ClN25O13
• Molecular Weight: 1519.06 g/mol
• Exact Mass: 1517.64
• IUPAC Name: N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)c4nc(NC(=O)CCNC(=O)c5nc(NC(=O)c6nc(NC(=O)CCNC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1
• InChI: InChI=1S/C70H84ClN25O13/c1-40(95-25-28-107-29-26-95)34-96-47-13-12-44(58-41(2)88-109-42(58)3)33-46(47)77-54(96)15-11-43-10-14-48(45(71)32-43)108-31-30-106-27-23-72-55(97)16-19-74-65(100)60-83-52(38-91(60)6)86-69(104)63-80-50(35-93(63)8)79-57(99)18-21-76-67(102)62-84-53(39-92(62)7)87-70(105)64-81-49(36-94(64)9)78-56(98)17-20-75-66(101)61-82-51(37-90(61)5)85-68(103)59-73-22-24-89(59)4/h10,12-14,22,24,32-33,35-40H,11,15-21,23,25-31,34H2,1-9H3,(H,72,97)(H,74,100)(H,75,101)(H,76,102)(H,78,98)(H,79,99)(H,85,103)(H,86,104)(H,87,105)/t40-/m0/s1
• InChIKey: UDSDGQHGSKNZAW-FAIXQHPJSA-N
• XLogP: 3.47
• TPSA: 443.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 34
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.06
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 170205750) is N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCOCCNC(=O)CCNC(=O)c3nc(NC(=O)c4nc(NC(=O)CCNC(=O)c5nc(NC(=O)c6nc(NC(=O)CCNC(=O)c7nc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)c(Cl)c1)n2C[C@H](C)N1CCOCC1.

What is the InChIKey of N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is UDSDGQHGSKNZAW-FAIXQHPJSA-N. The full InChI is InChI=1S/C70H84ClN25O13/c1-40(95-25-28-107-29-26-95)34-96-47-13-12-44(58-41(2)88-109-42(58)3)33-46(47)77-54(96)15-11-43-10-14-48(45(71)32-43)108-31-30-106-27-23-72-55(97)16-19-74-65(100)60-83-52(38-91(60)6)86-69(104)63-80-50(35-93(63)8)79-57(99)18-21-76-67(102)62-84-53(39-92(62)7)87-70(105)64-81-49(36-94(64)9)78-56(98)17-20-75-66(101)61-82-51(37-90(61)5)85-68(103)59-73-22-24-89(59)4/h10,12-14,22,24,32-33,35-40H,11,15-21,23,25-31,34H2,1-9H3,(H,72,97)(H,74,100)(H,75,101)(H,76,102)(H,78,98)(H,79,99)(H,85,103)(H,86,104)(H,87,105)/t40-/m0/s1.

What are the key properties of N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1519.06 g/mol, XLogP of 3.47, 34 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-[[2-[[2-[[3-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 170205750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).