[(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C63H83N5O26 — CID 155454828

About [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 155454828) has the molecular formula C63H83N5O26 and a molecular weight of 1326.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 155454828
• Molecular Formula: C63H83N5O26
• Molecular Weight: 1326.37 g/mol
• Exact Mass: 1325.53
• IUPAC Name: [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(C(OC[C@@H](O)COC(=O)N[C@@H](CC(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C63H83N5O26/c1-35(69)66-53-57(91-41(7)75)55(89-39(5)73)50(33-85-37(3)71)93-60(53)83-28-14-26-64-52(78)30-49(59(79)65-27-15-29-84-61-54(67-36(2)70)58(92-42(8)76)56(90-40(6)74)51(94-61)34-86-38(4)72)68-62(80)87-31-46(77)32-88-63(43-16-12-11-13-17-43,44-18-22-47(81-9)23-19-44)45-20-24-48(82-10)25-21-45/h11-13,16-25,46,49-51,53-58,60-61,77H,14-15,26-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,69)(H,67,70)(H,68,80)/t46-,49-,50+,51+,53+,54+,55-,56-,57+,58+,60+,61+/m0/s1
• InChIKey: LCSSBNXWBWZYFE-OFBQDUKCSA-N
• XLogP: 1.22
• TPSA: 397.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.37
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 155454828) is [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is COc1ccc(C(OC[C@@H](O)COC(=O)N[C@@H](CC(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)C(=O)NCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is LCSSBNXWBWZYFE-OFBQDUKCSA-N. The full InChI is InChI=1S/C63H83N5O26/c1-35(69)66-53-57(91-41(7)75)55(89-39(5)73)50(33-85-37(3)71)93-60(53)83-28-14-26-64-52(78)30-49(59(79)65-27-15-29-84-61-54(67-36(2)70)58(92-42(8)76)56(90-40(6)74)51(94-61)34-86-38(4)72)68-62(80)87-31-46(77)32-88-63(43-16-12-11-13-17-43,44-18-22-47(81-9)23-19-44)45-20-24-48(82-10)25-21-45/h11-13,16-25,46,49-51,53-58,60-61,77H,14-15,26-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,69)(H,67,70)(H,68,80)/t46-,49-,50+,51+,53+,54+,55-,56-,57+,58+,60+,61+/m0/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1326.37 g/mol, XLogP of 1.22, 34 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-5-acetamido-6-[3-[[(3S)-4-[3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropylamino]-3-[[(2R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropoxy]carbonylamino]-4-oxobutanoyl]amino]propoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155454828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).