N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C75H93F2N21O15 — CID 177275673

About N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 177275673) has the molecular formula C75H93F2N21O15 and a molecular weight of 1566.70 g/mol. Its IUPAC name is N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 177275673
• Molecular Formula: C75H93F2N21O15
• Molecular Weight: 1566.70 g/mol
• Exact Mass: 1565.71
• IUPAC Name: N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: COC1CCC(n2c([C@@H]3CCN(CCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1
• InChI: InChI=1S/C75H93F2N21O15/c1-45-65(46(2)113-90-45)47-9-16-56-55(37-47)85-66(97(56)50-10-13-52(108-8)14-11-50)57-20-26-96(75(107)98(57)51-12-15-53(76)54(77)40-51)28-30-110-32-34-112-36-35-111-33-31-109-29-25-78-62(99)17-21-82-72(104)68-88-60(43-94(68)6)86-63(100)18-22-81-71(103)59-39-49(42-93(59)5)84-74(106)69-89-61(44-95(69)7)87-64(101)19-23-80-70(102)58-38-48(41-92(58)4)83-73(105)67-79-24-27-91(67)3/h9,12,15-16,24,27,37-44,50,52,57H,10-11,13-14,17-23,25-26,28-36H2,1-8H3,(H,78,99)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,106)(H,86,100)(H,87,101)/t50?,52?,57-/m0/s1
• InChIKey: IQJZUVVZDDCVQI-GYEQVUHPSA-N
• XLogP: 5.99
• TPSA: 409.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1566.70
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 177275673) is N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is COC1CCC(n2c([C@@H]3CCN(CCOCCOCCOCCOCCNC(=O)CCNC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nc(NC(=O)CCNC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)C(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1.

What is the InChIKey of N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is IQJZUVVZDDCVQI-GYEQVUHPSA-N. The full InChI is InChI=1S/C75H93F2N21O15/c1-45-65(46(2)113-90-45)47-9-16-56-55(37-47)85-66(97(56)50-10-13-52(108-8)14-11-50)57-20-26-96(75(107)98(57)51-12-15-53(76)54(77)40-51)28-30-110-32-34-112-36-35-111-33-31-109-29-25-78-62(99)17-21-82-72(104)68-88-60(43-94(68)6)86-63(100)18-22-81-71(103)59-39-49(42-93(59)5)84-74(106)69-89-61(44-95(69)7)87-64(101)19-23-80-70(102)58-38-48(41-92(58)4)83-73(105)67-79-24-27-91(67)3/h9,12,15-16,24,27,37-44,50,52,57H,10-11,13-14,17-23,25-26,28-36H2,1-8H3,(H,78,99)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,106)(H,86,100)(H,87,101)/t50?,52?,57-/m0/s1.

What are the key properties of N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 1566.70 g/mol, XLogP of 5.99, 38 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-[2-[2-[(4S)-3-(3,4-difluorophenyl)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]-2-oxo-1,3-diazinan-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 177275673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).