(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C61H63N5O19 — CID 176869885

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 176869885) has the molecular formula C61H63N5O19 and a molecular weight of 1170.19 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 176869885
• Molecular Formula: C61H63N5O19
• Molecular Weight: 1170.19 g/mol
• Exact Mass: 1169.41
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COCCNC(=O)c1cc(COC(=O)N2C[C@@H]3CC(c4ccc(OC)cc4)=CN3C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)cc6)C[C@H]4C=N5)cc32)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C61H63N5O19/c1-76-20-17-62-56(70)44-21-33(7-16-47(44)84-60-54(69)52(67)53(68)55(85-60)59(73)74)32-83-61(75)66-31-39-23-37(35-10-14-41(78-3)15-11-35)30-65(39)58(72)43-25-49(80-5)51(27-46(43)66)82-19-6-18-81-50-26-45-42(24-48(50)79-4)57(71)64-29-36(22-38(64)28-63-45)34-8-12-40(77-2)13-9-34/h7-16,21,24-30,38-39,52-55,60,67-69H,6,17-20,22-23,31-32H2,1-5H3,(H,62,70)(H,73,74)/t38-,39-,52-,53-,54+,55-,60+/m0/s1
• InChIKey: RUUJVJNLXMHXBS-ZBRIAGJMSA-N
• XLogP: 5.60
• TPSA: 292.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.19
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 176869885) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COCCNC(=O)c1cc(COC(=O)N2C[C@@H]3CC(c4ccc(OC)cc4)=CN3C(=O)c3cc(OC)c(OCCCOc4cc5c(cc4OC)C(=O)N4C=C(c6ccc(OC)cc6)C[C@H]4C=N5)cc32)ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is RUUJVJNLXMHXBS-ZBRIAGJMSA-N. The full InChI is InChI=1S/C61H63N5O19/c1-76-20-17-62-56(70)44-21-33(7-16-47(44)84-60-54(69)52(67)53(68)55(85-60)59(73)74)32-83-61(75)66-31-39-23-37(35-10-14-41(78-3)15-11-35)30-65(39)58(72)43-25-49(80-5)51(27-46(43)66)82-19-6-18-81-50-26-45-42(24-48(50)79-4)57(71)64-29-36(22-38(64)28-63-45)34-8-12-40(77-2)13-9-34/h7-16,21,24-30,38-39,52-55,60,67-69H,6,17-20,22-23,31-32H2,1-5H3,(H,62,70)(H,73,74)/t38-,39-,52-,53-,54+,55-,60+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1170.19 g/mol, XLogP of 5.60, 21 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[3-[[(6aS)-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-(2-methoxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 176869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).