propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate

C75H84F3N11O12 — CID 154488627

About propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate

propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate (PubChem CID 154488627) has the molecular formula C75H84F3N11O12 and a molecular weight of 1388.56 g/mol. Its IUPAC name is propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate
• PubChem CID: 154488627
• Molecular Formula: C75H84F3N11O12
• Molecular Weight: 1388.56 g/mol
• Exact Mass: 1387.63
• IUPAC Name: propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate
• SMILES: COC1C[C@@H](c2ccc3c(c2)C2(CN(C(=O)OC(C)C)C2)C(=O)N3Cc2nc3c([nH]2)C(O)CCC3Cc2ccc3c(c2)C2(CN(C(=O)OC(C)C)C2)C(=O)/C(=C\Cc2nc4c([nH]2)CCCC4=O)C3)Cc2nc(CN3C(=O)C4(CN(C(=O)OC(C)C)C4)c4ccccc43)n(CCCC(F)(F)F)c21
• InChI: InChI=1S/C75H84F3N11O12/c1-40(2)99-69(95)84-34-72(35-84)50-27-43(16-17-45(50)28-47(66(72)92)20-23-59-79-52-13-10-15-56(90)63(52)81-59)26-46-19-22-57(91)64-62(46)82-60(83-64)32-88-55-21-18-44(29-51(55)74(68(88)94)38-86(39-74)71(97)101-42(5)6)48-30-53-65(58(31-48)98-7)87(25-11-24-75(76,77)78)61(80-53)33-89-54-14-9-8-12-49(54)73(67(89)93)36-85(37-73)70(96)100-41(3)4/h8-9,12,14,16-18,20-21,27,29,40-42,46,48,57-58,91H,10-11,13,15,19,22-26,28,30-39H2,1-7H3,(H,79,81)(H,82,83)/b47-20-/t46?,48-,57?,58?/m0/s1
• InChIKey: CFYZWYSFOIANGD-GPYGWHONSA-N
• XLogP: 10.44
• TPSA: 268.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.56
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate?

The IUPAC name of propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate (CID 154488627) is propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate.

What is the SMILES notation for propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate?

The canonical SMILES for propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate is COC1C[C@@H](c2ccc3c(c2)C2(CN(C(=O)OC(C)C)C2)C(=O)N3Cc2nc3c([nH]2)C(O)CCC3Cc2ccc3c(c2)C2(CN(C(=O)OC(C)C)C2)C(=O)/C(=C\Cc2nc4c([nH]2)CCCC4=O)C3)Cc2nc(CN3C(=O)C4(CN(C(=O)OC(C)C)C4)c4ccccc43)n(CCCC(F)(F)F)c21.

What is the InChIKey of propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate?

The InChIKey is CFYZWYSFOIANGD-GPYGWHONSA-N. The full InChI is InChI=1S/C75H84F3N11O12/c1-40(2)99-69(95)84-34-72(35-84)50-27-43(16-17-45(50)28-47(66(72)92)20-23-59-79-52-13-10-15-56(90)63(52)81-59)26-46-19-22-57(91)64-62(46)82-60(83-64)32-88-55-21-18-44(29-51(55)74(68(88)94)38-86(39-74)71(97)101-42(5)6)48-30-53-65(58(31-48)98-7)87(25-11-24-75(76,77)78)61(80-53)33-89-54-14-9-8-12-49(54)73(67(89)93)36-85(37-73)70(96)100-41(3)4/h8-9,12,14,16-18,20-21,27,29,40-42,46,48,57-58,91H,10-11,13,15,19,22-26,28,30-39H2,1-7H3,(H,79,81)(H,82,83)/b47-20-/t46?,48-,57?,58?/m0/s1.

What are the key properties of propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate?

propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate has a molecular weight of 1388.56 g/mol, XLogP of 10.44, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2Z)-6-[[7-hydroxy-2-[[5'-[(5S)-7-methoxy-2-[(2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl)methyl]-1-(4,4,4-trifluorobutyl)-4,5,6,7-tetrahydrobenzimidazol-5-yl]-2'-oxo-1-propan-2-yloxycarbonylspiro[azetidine-3,3'-indole]-1'-yl]methyl]-4,5,6,7-tetrahydro-1H-benzimidazol-4-yl]methyl]-3-oxo-2-[2-(4-oxo-1,5,6,7-tetrahydrobenzimidazol-2-yl)ethylidene]spiro[1H-naphthalene-4,3'-azetidine]-1'-carboxylate is sourced from PubChem (CID 154488627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).