4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C64H68N6O14S — CID 177094534

About 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 177094534) has the molecular formula C64H68N6O14S and a molecular weight of 1177.34 g/mol. Its IUPAC name is 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 177094534
• Molecular Formula: C64H68N6O14S
• Molecular Weight: 1177.34 g/mol
• Exact Mass: 1176.45
• IUPAC Name: 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1nc2c(cc1OC)CN(C(=O)CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)C2
• InChI: InChI=1S/C64H68N6O14S/c1-39(2)61(68-56(72)17-10-11-18-58(74)70-36-44-15-7-6-13-42(44)21-22-43-14-8-9-16-49(43)70)63(79)65-40(3)62(78)66-47-23-19-41(20-24-47)38-84-60(77)28-26-57(73)69-35-46-32-53(81-5)64(67-48(46)37-69)83-30-12-29-82-52-31-45-33-55(50(71)25-27-59(75)76)85-54(45)34-51(52)80-4/h6-9,13-16,19-20,23-24,31-34,39-40,61H,10-12,17-18,25-30,35-38H2,1-5H3,(H,65,79)(H,66,78)(H,68,72)(H,75,76)/t40-,61-/m0/s1
• InChIKey: VNXDOVDJYMYKOW-LAGGBYPLSA-N
• XLogP: 8.67
• TPSA: 258.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.34
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 177094534) is 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1OCCCOc1nc2c(cc1OC)CN(C(=O)CCC(=O)OCc1ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)C(C)C)cc1)C2.

What is the InChIKey of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is VNXDOVDJYMYKOW-LAGGBYPLSA-N. The full InChI is InChI=1S/C64H68N6O14S/c1-39(2)61(68-56(72)17-10-11-18-58(74)70-36-44-15-7-6-13-42(44)21-22-43-14-8-9-16-49(43)70)63(79)65-40(3)62(78)66-47-23-19-41(20-24-47)38-84-60(77)28-26-57(73)69-35-46-32-53(81-5)64(67-48(46)37-69)83-30-12-29-82-52-31-45-33-55(50(71)25-27-59(75)76)85-54(45)34-51(52)80-4/h6-9,13-16,19-20,23-24,31-34,39-40,61H,10-12,17-18,25-30,35-38H2,1-5H3,(H,65,79)(H,66,78)(H,68,72)(H,75,76)/t40-,61-/m0/s1.

What are the key properties of 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 1177.34 g/mol, XLogP of 8.67, 28 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[6-[4-[[4-[[(2S)-2-[[(2S)-2-[[6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxy]-4-oxobutanoyl]-3-methoxy-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 177094534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).