2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

C81H120N8O21 — CID 123971135

About 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide

2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 123971135) has the molecular formula C81H120N8O21 and a molecular weight of 1541.89 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 123971135
• Molecular Formula: C81H120N8O21
• Molecular Weight: 1541.89 g/mol
• Exact Mass: 1540.86
• IUPAC Name: 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC3CCCCCCCCCC3)C(C)C)cc1)N=CC1CC(C)=CN1C2=O
• InChI: InChI=1S/C81H120N8O21/c1-56(2)75(86-73(90)25-29-100-31-33-102-35-37-104-39-41-106-43-44-107-42-40-105-38-36-103-34-32-101-30-26-82-74(91)47-60-19-15-12-10-8-9-11-13-16-20-60)77(93)84-59(5)76(92)85-62-23-21-61(22-24-62)55-110-81(97)89-67-51-72(70(99-7)49-65(67)79(95)88-54-58(4)46-68(88)80(89)96)109-28-18-14-17-27-108-71-50-66-64(48-69(71)98-6)78(94)87-53-57(3)45-63(87)52-83-66/h21-24,48-54,56,59-60,63,68,75,80-81,96-97H,8-20,25-47,55H2,1-7H3,(H,82,91)(H,84,93)(H,85,92)(H,86,90)
• InChIKey: RZAGWNHKOHSZIE-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 333.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.89
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 123971135) is 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is COc1cc2c(cc1OCCCCCOc1cc3c(cc1OC)C(=O)N1C=C(C)CC1C(O)N3C(O)OCc1ccc(NC(=O)C(C)NC(=O)C(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CC3CCCCCCCCCC3)C(C)C)cc1)N=CC1CC(C)=CN1C2=O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is RZAGWNHKOHSZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H120N8O21/c1-56(2)75(86-73(90)25-29-100-31-33-102-35-37-104-39-41-106-43-44-107-42-40-105-38-36-103-34-32-101-30-26-82-74(91)47-60-19-15-12-10-8-9-11-13-16-20-60)77(93)84-59(5)76(92)85-62-23-21-61(22-24-62)55-110-81(97)89-67-51-72(70(99-7)49-65(67)79(95)88-54-58(4)46-68(88)80(89)96)109-28-18-14-17-27-108-71-50-66-64(48-69(71)98-6)78(94)87-53-57(3)45-63(87)52-83-66/h21-24,48-54,56,59-60,63,68,75,80-81,96-97H,8-20,25-47,55H2,1-7H3,(H,82,91)(H,84,93)(H,85,92)(H,86,90).

What are the key properties of 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 1541.89 g/mol, XLogP of 9.06, 49 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-cycloundecylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-N-[1-[4-[[hydroxy-[6-hydroxy-2-methoxy-3-[5-[(2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]pentoxy]-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methoxy]methyl]anilino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 123971135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).