2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide

C37H66N4O21 — CID 118017007

About 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide

2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide (PubChem CID 118017007) has the molecular formula C37H66N4O21 and a molecular weight of 902.94 g/mol. Its IUPAC name is 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide
• PubChem CID: 118017007
• Molecular Formula: C37H66N4O21
• Molecular Weight: 902.94 g/mol
• Exact Mass: 902.42
• IUPAC Name: 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide
• SMILES: CC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NC(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C37H66N4O21/c1-18(44)6-4-3-5-8-38-23(45)12-41(13-24(46)39-9-11-58-35-32(54)29(51)26(48)19(2)60-35)14-25(47)40-20(17-59-37-34(56)31(53)28(50)22(16-43)62-37)7-10-57-36-33(55)30(52)27(49)21(15-42)61-36/h19-22,26-37,42-43,48-56H,3-17H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t19-,20?,21+,22+,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36-,37-/m0/s1
• InChIKey: JONBGVMDUKKMQR-ZXKPPNAASA-N
• XLogP: -7.98
• TPSA: 385.52 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.94
LogP ≤ 5	-7.98
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide?

The IUPAC name of 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide (CID 118017007) is 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide.

What is the SMILES notation for 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide?

The canonical SMILES for 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide is CC(=O)CCCCCNC(=O)CN(CC(=O)NCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)CC(=O)NC(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide?

The InChIKey is JONBGVMDUKKMQR-ZXKPPNAASA-N. The full InChI is InChI=1S/C37H66N4O21/c1-18(44)6-4-3-5-8-38-23(45)12-41(13-24(46)39-9-11-58-35-32(54)29(51)26(48)19(2)60-35)14-25(47)40-20(17-59-37-34(56)31(53)28(50)22(16-43)62-37)7-10-57-36-33(55)30(52)27(49)21(15-42)61-36/h19-22,26-37,42-43,48-56H,3-17H2,1-2H3,(H,38,45)(H,39,46)(H,40,47)/t19-,20?,21+,22+,26+,27+,28+,29+,30-,31-,32-,33-,34-,35+,36-,37-/m0/s1.

What are the key properties of 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide?

2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide has a molecular weight of 902.94 g/mol, XLogP of -7.98, 26 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1,4-bis[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]butan-2-ylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-N-(6-oxoheptyl)acetamide is sourced from PubChem (CID 118017007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).