(3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C68H68N8O18 — CID 126684252

About (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 126684252) has the molecular formula C68H68N8O18 and a molecular weight of 1285.33 g/mol. Its IUPAC name is (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 126684252
• Molecular Formula: C68H68N8O18
• Molecular Weight: 1285.33 g/mol
• Exact Mass: 1284.47
• IUPAC Name: (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1ccc(C2=CN3C(=O)c4ccc(OCCCOc5ccc6c(c5)N=C[C@@H]5CC(c7ccc(CNC(=O)OCc8ccc(O[C@@H]9OC(C(=O)O)[C@@H](O)C(O)C9O)c(NC(=O)CCNC(=O)CCCCCN9C(=O)C=CC9=O)c8)cc7)=CN5C6=O)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C68H68N8O18/c1-89-47-14-12-42(13-15-47)44-30-46-35-71-53-32-49(17-19-51(53)65(85)76(46)37-44)91-27-5-26-90-48-16-18-50-52(31-48)70-34-45-29-43(36-75(45)64(50)84)41-10-7-39(8-11-41)33-72-68(88)92-38-40-9-20-55(93-67-62(83)60(81)61(82)63(94-67)66(86)87)54(28-40)73-57(78)23-24-69-56(77)6-3-2-4-25-74-58(79)21-22-59(74)80/h7-22,28,31-32,34-37,45-46,60-63,67,81-83H,2-6,23-27,29-30,33,38H2,1H3,(H,69,77)(H,72,88)(H,73,78)(H,86,87)/t45-,46-,60?,61-,62?,63?,67+/m0/s1
• InChIKey: FBSDPPFBWAJQCT-YJROQAERSA-N
• XLogP: 6.11
• TPSA: 343.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.33
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 126684252) is (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1ccc(C2=CN3C(=O)c4ccc(OCCCOc5ccc6c(c5)N=C[C@@H]5CC(c7ccc(CNC(=O)OCc8ccc(O[C@@H]9OC(C(=O)O)[C@@H](O)C(O)C9O)c(NC(=O)CCNC(=O)CCCCCN9C(=O)C=CC9=O)c8)cc7)=CN5C6=O)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FBSDPPFBWAJQCT-YJROQAERSA-N. The full InChI is InChI=1S/C68H68N8O18/c1-89-47-14-12-42(13-15-47)44-30-46-35-71-53-32-49(17-19-51(53)65(85)76(46)37-44)91-27-5-26-90-48-16-18-50-52(31-48)70-34-45-29-43(36-75(45)64(50)84)41-10-7-39(8-11-41)33-72-68(88)92-38-40-9-20-55(93-67-62(83)60(81)61(82)63(94-67)66(86)87)54(28-40)73-57(78)23-24-69-56(77)6-3-2-4-25-74-58(79)21-22-59(74)80/h7-22,28,31-32,34-37,45-46,60-63,67,81-83H,2-6,23-27,29-30,33,38H2,1H3,(H,69,77)(H,72,88)(H,73,78)(H,86,87)/t45-,46-,60?,61-,62?,63?,67+/m0/s1.

What are the key properties of (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1285.33 g/mol, XLogP of 6.11, 26 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-6-[4-[[4-[(6aS)-3-[3-[[(6aS)-8-(4-methoxyphenyl)-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]methylcarbamoyloxymethyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 126684252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).