[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate

C65H81N11O25 — CID 101263461

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate (PubChem CID 101263461) has the molecular formula C65H81N11O25 and a molecular weight of 1416.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
• PubChem CID: 101263461
• Molecular Formula: C65H81N11O25
• Molecular Weight: 1416.41 g/mol
• Exact Mass: 1415.54
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n([C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c4)n([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3)n1)N=C[C@H]1CCCN1C2=O
• InChI: InChI=1S/C65H81N11O25/c1-32(77)92-30-49-53(94-34(3)79)55(96-36(5)81)57(98-38(7)83)64(100-49)75-27-40(22-45(75)60(86)66-18-15-19-72(9)10)68-61(87)46-23-41(28-76(46)65-58(99-39(8)84)56(97-37(6)82)54(95-35(4)80)50(101-65)31-93-33(2)78)69-62(88)59-71-51(29-73(59)11)70-52(85)17-14-21-91-48-25-44-43(24-47(48)90-12)63(89)74-20-13-16-42(74)26-67-44/h22-29,42,49-50,53-58,64-65H,13-21,30-31H2,1-12H3,(H,66,86)(H,68,87)(H,69,88)(H,70,85)/t42-,49-,50-,53-,54-,55+,56+,57-,58-,64+,65+/m1/s1
• InChIKey: XBWCHYWHFNRQSF-LWCIYOCFSA-N
• XLogP: 2.85
• TPSA: 427.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1416.41
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate (CID 101263461) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)C)n([C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)c4)n([C@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c3)n1)N=C[C@H]1CCCN1C2=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?

The InChIKey is XBWCHYWHFNRQSF-LWCIYOCFSA-N. The full InChI is InChI=1S/C65H81N11O25/c1-32(77)92-30-49-53(94-34(3)79)55(96-36(5)81)57(98-38(7)83)64(100-49)75-27-40(22-45(75)60(86)66-18-15-19-72(9)10)68-61(87)46-23-41(28-76(46)65-58(99-39(8)84)56(97-37(6)82)54(95-35(4)80)50(101-65)31-93-33(2)78)69-62(88)59-71-51(29-73(59)11)70-52(85)17-14-21-91-48-25-44-43(24-47(48)90-12)63(89)74-20-13-16-42(74)26-67-44/h22-29,42,49-50,53-58,64-65H,13-21,30-31H2,1-12H3,(H,66,86)(H,68,87)(H,69,88)(H,70,85)/t42-,49-,50-,53-,54-,55+,56+,57-,58-,64+,65+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate has a molecular weight of 1416.41 g/mol, XLogP of 2.85, 28 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[4-[[4-[4-[[(6aR)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]pyrrole-2-carbonyl]amino]-2-[3-(dimethylamino)propylcarbamoyl]pyrrol-1-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 101263461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).