(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C79H90N10O32 — CID 167165827

About (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 167165827) has the molecular formula C79H90N10O32 and a molecular weight of 1691.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 167165827
• Molecular Formula: C79H90N10O32
• Molecular Weight: 1691.63 g/mol
• Exact Mass: 1690.57
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCCNC(=O)[C@H](Cc4c[nH]cn4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C79H90N10O32/c1-37-22-49-72(103)88(78(109)116-34-39-10-12-51(118-76-63(96)59(92)61(94)65(120-76)74(105)106)44(24-39)67(98)81-16-9-17-82-69(100)48(26-41-31-80-36-84-41)87-57(90)14-15-58(87)91)46-29-55(53(112-4)27-42(46)70(101)85(49)32-37)114-19-7-6-8-20-115-56-30-47-43(28-54(56)113-5)71(102)86-33-38(2)23-50(86)73(104)89(47)79(110)117-35-40-11-13-52(45(25-40)68(99)83-18-21-111-3)119-77-64(97)60(93)62(95)66(121-77)75(107)108/h10-15,24-25,27-31,36,48-50,59-66,72-73,76-77,92-97,103-104H,1-2,6-9,16-23,26,32-35H2,3-5H3,(H,80,84)(H,81,98)(H,82,100)(H,83,99)(H,105,106)(H,107,108)/t48-,49-,50-,59-,60-,61-,62-,63+,64+,65-,66-,72?,73?,76+,77+/m0/s1
• InChIKey: XBBOUMSMGMCBKC-CWIZLVBBSA-N
• XLogP: -0.76
• TPSA: 572.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1691.63
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 167165827) is (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)NCCCNC(=O)[C@H](Cc4c[nH]cn4)N4C(=O)C=CC4=O)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)NCCOC)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XBBOUMSMGMCBKC-CWIZLVBBSA-N. The full InChI is InChI=1S/C79H90N10O32/c1-37-22-49-72(103)88(78(109)116-34-39-10-12-51(118-76-63(96)59(92)61(94)65(120-76)74(105)106)44(24-39)67(98)81-16-9-17-82-69(100)48(26-41-31-80-36-84-41)87-57(90)14-15-58(87)91)46-29-55(53(112-4)27-42(46)70(101)85(49)32-37)114-19-7-6-8-20-115-56-30-47-43(28-54(56)113-5)71(102)86-33-38(2)23-50(86)73(104)89(47)79(110)117-35-40-11-13-52(45(25-40)68(99)83-18-21-111-3)119-77-64(97)60(93)62(95)66(121-77)75(107)108/h10-15,24-25,27-31,36,48-50,59-66,72-73,76-77,92-97,103-104H,1-2,6-9,16-23,26,32-35H2,3-5H3,(H,80,84)(H,81,98)(H,82,100)(H,83,99)(H,105,106)(H,107,108)/t48-,49-,50-,59-,60-,61-,62-,63+,64+,65-,66-,72?,73?,76+,77+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1691.63 g/mol, XLogP of -0.76, 33 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[(6aS)-3-[5-[[(6aS)-5-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(2-methoxyethylcarbamoyl)phenyl]methoxycarbonyl]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl]oxymethyl]-2-[3-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(1H-imidazol-4-yl)propanoyl]amino]propylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 167165827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).