4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide

C54H69N3O15 — CID 122366037

IUPAC4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide
SMILESCC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(-c3cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)c3)cc2)[C@@H](O)C1CO
InChIInChI=1S/C54H69N3O15/c1-52(2)37(22-58)46(64)43(40(25-61)70-52)55-49(67)31-13-7-28(8-14-31)34-19-35(29-9-15-32(16-10-29)50(68)56-44-41(26-62)71-53(3,4)38(23-59)47(44)65)21-36(20-34)30-11-17-33(18-12-30)51(69)57-45-42(27-63)72-54(5,6)39(24-60)48(45)66/h7-21,37-48,58-66H,22-27H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)/t37-,38-,39?,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyINDWAXLEGFVWPL-BEZWFSRPSA-N
MW1000.15 g/mol
LogP1.40
Rot. Bonds15

About 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide

4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide (PubChem CID 122366037) has the molecular formula C54H69N3O15 and a molecular weight of 1000.15 g/mol. Its IUPAC name is 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide.

Molecular Properties

Compound Name4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide
PubChem CID122366037
Molecular FormulaC54H69N3O15
Molecular Weight1000.15 g/mol
Exact Mass999.47
IUPAC Name4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide
SMILESCC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(-c3cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)c3)cc2)[C@@H](O)C1CO
InChIInChI=1S/C54H69N3O15/c1-52(2)37(22-58)46(64)43(40(25-61)70-52)55-49(67)31-13-7-28(8-14-31)34-19-35(29-9-15-32(16-10-29)50(68)56-44-41(26-62)71-53(3,4)38(23-59)47(44)65)21-36(20-34)30-11-17-33(18-12-30)51(69)57-45-42(27-63)72-54(5,6)39(24-60)48(45)66/h7-21,37-48,58-66H,22-27H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)/t37-,38-,39?,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyINDWAXLEGFVWPL-BEZWFSRPSA-N
XLogP1.40
TPSA297.06 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.15
LogP ≤ 51.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Analyze 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide?
The IUPAC name of 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide (CID 122366037) is 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide.
What is the SMILES notation for 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide?
The canonical SMILES for 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide is CC1(C)O[C@H](CO)[C@H](NC(=O)c2ccc(-c3cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)cc(-c4ccc(C(=O)N[C@@H]5[C@@H](O)[C@H](CO)C(C)(C)O[C@@H]5CO)cc4)c3)cc2)[C@@H](O)C1CO.
What is the InChIKey of 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide?
The InChIKey is INDWAXLEGFVWPL-BEZWFSRPSA-N. The full InChI is InChI=1S/C54H69N3O15/c1-52(2)37(22-58)46(64)43(40(25-61)70-52)55-49(67)31-13-7-28(8-14-31)34-19-35(29-9-15-32(16-10-29)50(68)56-44-41(26-62)71-53(3,4)38(23-59)47(44)65)21-36(20-34)30-11-17-33(18-12-30)51(69)57-45-42(27-63)72-54(5,6)39(24-60)48(45)66/h7-21,37-48,58-66H,22-27H2,1-6H3,(H,55,67)(H,56,68)(H,57,69)/t37-,38-,39?,40+,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide?
4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide has a molecular weight of 1000.15 g/mol, XLogP of 1.40, 15 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[4-[[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]carbamoyl]phenyl]phenyl]-N-[(2S,3R,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-6,6-dimethyloxan-3-yl]benzamide is sourced from PubChem (CID 122366037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).