(2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C58H60ClN7O17 — CID 166154354

About (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166154354) has the molecular formula C58H60ClN7O17 and a molecular weight of 1162.60 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 166154354
• Molecular Formula: C58H60ClN7O17
• Molecular Weight: 1162.60 g/mol
• Exact Mass: 1161.37
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CN(CCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C58H60ClN7O17/c1-65(21-23-79-22-19-33-12-13-35(26-42(33)59)62-56(76)61-27-31-10-14-36-34(24-31)28-66(53(36)73)44-15-17-46(67)64-52(44)72)58(78)81-29-32-11-16-45(82-55-50(71)48(69)49(70)51(83-55)54(74)75)43(25-32)63-47(68)18-20-60-57(77)80-30-41-39-8-4-2-6-37(39)38-7-3-5-9-40(38)41/h2-14,16,24-26,41,44,48-51,55,69-71H,15,17-23,27-30H2,1H3,(H,60,77)(H,63,68)(H,74,75)(H2,61,62,76)(H,64,67,72)/t44?,48-,49-,50+,51-,55+/m0/s1
• InChIKey: FZWKZHSROKZWCN-FVCMDLRESA-N
• XLogP: 4.39
• TPSA: 330.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166154354) is (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(CCOCCc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is FZWKZHSROKZWCN-FVCMDLRESA-N. The full InChI is InChI=1S/C58H60ClN7O17/c1-65(21-23-79-22-19-33-12-13-35(26-42(33)59)62-56(76)61-27-31-10-14-36-34(24-31)28-66(53(36)73)44-15-17-46(67)64-52(44)72)58(78)81-29-32-11-16-45(82-55-50(71)48(69)49(70)51(83-55)54(74)75)43(25-32)63-47(68)18-20-60-57(77)80-30-41-39-8-4-2-6-37(39)38-7-3-5-9-40(38)41/h2-14,16,24-26,41,44,48-51,55,69-71H,15,17-23,27-30H2,1H3,(H,60,77)(H,63,68)(H,74,75)(H2,61,62,76)(H,64,67,72)/t44?,48-,49-,50+,51-,55+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1162.60 g/mol, XLogP of 4.39, 21 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[4-[[2-[2-[2-chloro-4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl-methylcarbamoyl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166154354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).