3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid

C56H73N3O16 — CID 165101641

About 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid (PubChem CID 165101641) has the molecular formula C56H73N3O16 and a molecular weight of 1044.20 g/mol. Its IUPAC name is 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid
• PubChem CID: 165101641
• Molecular Formula: C56H73N3O16
• Molecular Weight: 1044.20 g/mol
• Exact Mass: 1043.50
• IUPAC Name: 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2cc(COC(=O)N3CCC(N(CCOCCOCCC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)CC3)ccc2NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C56H73N3O16/c1-33(2)35(4)47(61)29-34(3)52(64)57-46-18-17-39(30-48(46)74-54-37(6)36(5)50(73-38(7)60)51(75-54)53(65)68-8)31-71-55(66)58-22-19-40(20-23-58)59(24-26-70-28-27-69-25-21-49(62)63)56(67)72-32-45-43-15-11-9-13-41(43)42-14-10-12-16-44(42)45/h9-18,30,33-37,40,45,50-51,54H,19-29,31-32H2,1-8H3,(H,57,64)(H,62,63)/t34-,35+,36-,37-,50+,51+,54-/m1/s1
• InChIKey: KMDWNOKLDWLYOO-XMYIXANVSA-N
• XLogP: 7.85
• TPSA: 232.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.20
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid (CID 165101641) is 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid is COC(=O)[C@H]1O[C@@H](Oc2cc(COC(=O)N3CCC(N(CCOCCOCCC(=O)O)C(=O)OCC4c5ccccc5-c5ccccc54)CC3)ccc2NC(=O)[C@H](C)CC(=O)[C@@H](C)C(C)C)[C@H](C)[C@@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid?

The InChIKey is KMDWNOKLDWLYOO-XMYIXANVSA-N. The full InChI is InChI=1S/C56H73N3O16/c1-33(2)35(4)47(61)29-34(3)52(64)57-46-18-17-39(30-48(46)74-54-37(6)36(5)50(73-38(7)60)51(75-54)53(65)68-8)31-71-55(66)58-22-19-40(20-23-58)59(24-26-70-28-27-69-25-21-49(62)63)56(67)72-32-45-43-15-11-9-13-41(43)42-14-10-12-16-44(42)45/h9-18,30,33-37,40,45,50-51,54H,19-29,31-32H2,1-8H3,(H,57,64)(H,62,63)/t34-,35+,36-,37-,50+,51+,54-/m1/s1.

What are the key properties of 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid has a molecular weight of 1044.20 g/mol, XLogP of 7.85, 24 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-[[3-[(2S,3R,4R,5S,6S)-5-acetyloxy-6-methoxycarbonyl-3,4-dimethyloxan-2-yl]oxy-4-[[(2R,5S)-2,5,6-trimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl]piperidin-4-yl]-(9H-fluoren-9-ylmethoxycarbonyl)amino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 165101641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).