[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C107H146N12O31 — CID 134444118

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 134444118) has the molecular formula C107H146N12O31 and a molecular weight of 2096.40 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 134444118
• Molecular Formula: C107H146N12O31
• Molecular Weight: 2096.40 g/mol
• Exact Mass: 2095.02
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(c6ccccccccc6)C5=O)C(C)C)cc4)c(OC)cc3C(O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C
• InChI: InChI=1S/C107H146N12O31/c1-69(2)95(113-92(121)33-39-138-43-42-135-9)99(126)109-73(7)97(124)111-78-28-24-75(25-29-78)67-149-106(133)118-83-63-89(87(136-10)60-81(83)102(129)116-65-71(5)58-85(116)104(118)131)147-37-20-17-21-38-148-90-64-84-82(61-88(90)137-11)103(130)117-66-72(6)59-86(117)105(132)119(84)107(134)150-68-76-26-30-79(31-27-76)112-98(125)74(8)110-100(127)96(70(3)4)114-93(122)34-40-139-44-46-141-48-50-143-52-54-145-56-57-146-55-53-144-51-49-142-47-45-140-41-35-108-91(120)32-36-115-94(123)62-80(101(115)128)77-22-18-15-13-12-14-16-19-23-77/h12-16,18-19,22-31,60-61,63-66,69-70,73-74,80,85-86,95-96,102,104-105,129,131-132H,17,20-21,32-59,62,67-68H2,1-11H3,(H,108,120)(H,109,126)(H,110,127)(H,111,124)(H,112,125)(H,113,121)(H,114,122)/b13-12-,14-12-,15-13-,16-14+,18-15+,19-16+,22-18+,23-19-,77-22+,77-23+/t73-,74-,80?,85-,86-,95-,96-,102?,104-,105-/m0/s1
• InChIKey: KBEMRHJWJYQDFS-WJQMRLHCSA-N
• XLogP: 8.29
• TPSA: 513.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 63
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.40
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

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-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 134444118) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COCCOCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N2c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4C=C(C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN5C(=O)CC(c6ccccccccc6)C5=O)C(C)C)cc4)c(OC)cc3C(O)N3C=C(C)C[C@H]3[C@@H]2O)cc1)C(C)C.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KBEMRHJWJYQDFS-WJQMRLHCSA-N. The full InChI is InChI=1S/C107H146N12O31/c1-69(2)95(113-92(121)33-39-138-43-42-135-9)99(126)109-73(7)97(124)111-78-28-24-75(25-29-78)67-149-106(133)118-83-63-89(87(136-10)60-81(83)102(129)116-65-71(5)58-85(116)104(118)131)147-37-20-17-21-38-148-90-64-84-82(61-88(90)137-11)103(130)117-66-72(6)59-86(117)105(132)119(84)107(134)150-68-76-26-30-79(31-27-76)112-98(125)74(8)110-100(127)96(70(3)4)114-93(122)34-40-139-44-46-141-48-50-143-52-54-145-56-57-146-55-53-144-51-49-142-47-45-140-41-35-108-91(120)32-36-115-94(123)62-80(101(115)128)77-22-18-15-13-12-14-16-19-23-77/h12-16,18-19,22-31,60-61,63-66,69-70,73-74,80,85-86,95-96,102,104-105,129,131-132H,17,20-21,32-59,62,67-68H2,1-11H3,(H,108,120)(H,109,126)(H,110,127)(H,111,124)(H,112,125)(H,113,121)(H,114,122)/b13-12-,14-12-,15-13-,16-14+,18-15+,19-16+,22-18+,23-19-,77-22+,77-23+/t73-,74-,80?,85-,86-,95-,96-,102?,104-,105-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2096.40 g/mol, XLogP of 8.29, 63 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-(cyclodecapentaenyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6S,6aS)-6,11-dihydroxy-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-2-[3-(2-methoxyethoxy)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-8-methyl-6,6a,7,11-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 134444118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).