[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate

C110H161N11O31 — CID 134493068

About [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate (PubChem CID 134493068) has the molecular formula C110H161N11O31 and a molecular weight of 2133.54 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate
• PubChem CID: 134493068
• Molecular Formula: C110H161N11O31
• Molecular Weight: 2133.54 g/mol
• Exact Mass: 2132.14
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate
• SMILES: CC/C(C)=C\N1C[C@H](O)N(C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(C4CCCCCCCCCC4)C3=O)C(C)C)cc2)c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](O)C4C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOC)C(C)C)cc3)c(OC)cc2C1=O
• InChI: InChI=1S/C110H161N11O31/c1-13-74(6)67-118-69-97(126)121(87-66-92(90(139-12)64-86(87)106(118)132)150-41-24-20-23-40-149-91-62-84-85(63-89(91)138-11)108(134)120-68-75(7)61-88(120)101(127)98(84)109(135)151-70-78-27-31-81(32-28-78)114-102(128)76(8)112-104(130)99(72(2)3)116-94(123)36-42-140-46-45-137-10)110(136)152-71-79-29-33-82(34-30-79)115-103(129)77(9)113-105(131)100(73(4)5)117-95(124)37-43-141-47-49-143-51-53-145-55-57-147-59-60-148-58-56-146-54-52-144-50-48-142-44-38-111-93(122)35-39-119-96(125)65-83(107(119)133)80-25-21-18-16-14-15-17-19-22-26-80/h27-34,62-64,66-68,72-73,76-77,80,83,88,97-101,126-127H,13-26,35-61,65,69-71H2,1-12H3,(H,111,122)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,123)(H,117,124)/b74-67-/t76-,77-,83?,88-,97-,98?,99-,100-,101-/m0/s1
• InChIKey: IHJLIIIKXGTWGS-SMIKHZMCSA-N
• XLogP: 10.04
• TPSA: 507.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 66
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2133.54
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate (CID 134493068) is [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate is CC/C(C)=C\N1C[C@H](O)N(C(=O)OCc2ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)CC(C4CCCCCCCCCC4)C3=O)C(C)C)cc2)c2cc(OCCCCCOc3cc4c(cc3OC)C(=O)N3C=C(C)C[C@H]3[C@H](O)C4C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOC)C(C)C)cc3)c(OC)cc2C1=O.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

The InChIKey is IHJLIIIKXGTWGS-SMIKHZMCSA-N. The full InChI is InChI=1S/C110H161N11O31/c1-13-74(6)67-118-69-97(126)121(87-66-92(90(139-12)64-86(87)106(118)132)150-41-24-20-23-40-149-91-62-84-85(63-89(91)138-11)108(134)120-68-75(7)61-88(120)101(127)98(84)109(135)151-70-78-27-31-81(32-28-78)114-102(128)76(8)112-104(130)99(72(2)3)116-94(123)36-42-140-46-45-137-10)110(136)152-71-79-29-33-82(34-30-79)115-103(129)77(9)113-105(131)100(73(4)5)117-95(124)37-43-141-47-49-143-51-53-145-55-57-147-59-60-148-58-56-146-54-52-144-50-48-142-44-38-111-93(122)35-39-119-96(125)65-83(107(119)133)80-25-21-18-16-14-15-17-19-22-26-80/h27-34,62-64,66-68,72-73,76-77,80,83,88,97-101,126-127H,13-26,35-61,65,69-71H2,1-12H3,(H,111,122)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,123)(H,117,124)/b74-67-/t76-,77-,83?,88-,97-,98?,99-,100-,101-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate has a molecular weight of 2133.54 g/mol, XLogP of 10.04, 66 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6R,6aS)-3-[5-[[(2S)-1-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(3-cycloundecyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-2-hydroxy-7-methoxy-4-[(Z)-2-methylbut-1-enyl]-5-oxo-2,3-dihydro-1,4-benzodiazepin-8-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-5,6,6a,7-tetrahydropyrrolo[1,2-b][2]benzazepine-5-carboxylate is sourced from PubChem (CID 134493068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).