(2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C90H120N10O35 — CID 164717605

About (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 164717605) has the molecular formula C90H120N10O35 and a molecular weight of 1901.98 g/mol. Its IUPAC name is (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 164717605
• Molecular Formula: C90H120N10O35
• Molecular Weight: 1901.98 g/mol
• Exact Mass: 1900.79
• IUPAC Name: (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2[C@H](O)N(C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)CC(C(C)C)C4=O)C(C)C)cc3)c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)C(O)[C@H](O)C5O)c([N+](=O)[O-])c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C90H120N10O35/c1-51(2)59-44-74(103)95(82(59)109)20-17-72(101)91-19-24-123-26-28-125-30-32-127-34-36-129-38-37-128-35-33-126-31-29-124-27-25-122-23-18-73(102)94-75(52(3)4)81(108)92-55(7)80(107)93-58-14-11-56(12-15-58)49-132-89(116)98-62-45-70(68(120-8)42-60(62)83(110)96-47-53(5)39-65(96)85(98)112)130-21-10-22-131-71-46-63-61(43-69(71)121-9)84(111)97-48-54(6)40-66(97)86(113)99(63)90(117)133-50-57-13-16-67(64(41-57)100(118)119)134-88-78(106)76(104)77(105)79(135-88)87(114)115/h11-16,41-43,45-46,51-52,55,59,65-66,75-79,85-86,88,104-106,112-113H,5-6,10,17-40,44,47-50H2,1-4,7-9H3,(H,91,101)(H,92,108)(H,93,107)(H,94,102)(H,114,115)/t55-,59?,65-,66-,75-,76-,77?,78?,79-,85-,86-,88+/m0/s1
• InChIKey: QEGRWSWFOTTXRD-UBGOHQPASA-N
• XLogP: 2.87
• TPSA: 564.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1901.98
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 164717605) is (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2[C@H](O)N(C(=O)OCc3ccc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN4C(=O)CC(C(C)C)C4=O)C(C)C)cc3)c3cc(OCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4[C@H](O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)C(O)[C@H](O)C5O)c([N+](=O)[O-])c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QEGRWSWFOTTXRD-UBGOHQPASA-N. The full InChI is InChI=1S/C90H120N10O35/c1-51(2)59-44-74(103)95(82(59)109)20-17-72(101)91-19-24-123-26-28-125-30-32-127-34-36-129-38-37-128-35-33-126-31-29-124-27-25-122-23-18-73(102)94-75(52(3)4)81(108)92-55(7)80(107)93-58-14-11-56(12-15-58)49-132-89(116)98-62-45-70(68(120-8)42-60(62)83(110)96-47-53(5)39-65(96)85(98)112)130-21-10-22-131-71-46-63-61(43-69(71)121-9)84(111)97-48-54(6)40-66(97)86(113)99(63)90(117)133-50-57-13-16-67(64(41-57)100(118)119)134-88-78(106)76(104)77(105)79(135-88)87(114)115/h11-16,41-43,45-46,51-52,55,59,65-66,75-79,85-86,88,104-106,112-113H,5-6,10,17-40,44,47-50H2,1-4,7-9H3,(H,91,101)(H,92,108)(H,93,107)(H,94,102)(H,114,115)/t55-,59?,65-,66-,75-,76-,77?,78?,79-,85-,86-,88+/m0/s1.

What are the key properties of (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1901.98 g/mol, XLogP of 2.87, 53 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,6S)-6-[4-[[(6S,6aS)-3-[3-[[(6S,6aS)-5-[[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 164717605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).