3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid

C47H83N7O31 — CID 175889483

About 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid

3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid (PubChem CID 175889483) has the molecular formula C47H83N7O31 and a molecular weight of 1242.20 g/mol. Its IUPAC name is 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid
• PubChem CID: 175889483
• Molecular Formula: C47H83N7O31
• Molecular Weight: 1242.20 g/mol
• Exact Mass: 1241.51
• IUPAC Name: 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid
• SMILES: O=C(O)CCNC(=O)C(CCN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H83N7O31/c55-17-22-31(65)35(69)39(73)44(82-22)78-9-4-48-26(59)13-53(14-27(60)49-5-10-79-45-40(74)36(70)32(66)23(18-56)83-45)8-2-21(43(77)52-3-1-30(63)64)54(15-28(61)50-6-11-80-46-41(75)37(71)33(67)24(19-57)84-46)16-29(62)51-7-12-81-47-42(76)38(72)34(68)25(20-58)85-47/h21-25,31-42,44-47,55-58,65-76H,1-20H2,(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,77)(H,63,64)/t21?,22-,23-,24-,25-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1
• InChIKey: AYEWZBVUUAKLFB-JOMUTZNSSA-N
• XLogP: -15.33
• TPSA: 586.80 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.20
LogP ≤ 5	-15.33
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid?

The IUPAC name of 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid (CID 175889483) is 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid.

What is the SMILES notation for 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid?

The canonical SMILES for 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid is O=C(O)CCNC(=O)C(CCN(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)N(CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid?

The InChIKey is AYEWZBVUUAKLFB-JOMUTZNSSA-N. The full InChI is InChI=1S/C47H83N7O31/c55-17-22-31(65)35(69)39(73)44(82-22)78-9-4-48-26(59)13-53(14-27(60)49-5-10-79-45-40(74)36(70)32(66)23(18-56)83-45)8-2-21(43(77)52-3-1-30(63)64)54(15-28(61)50-6-11-80-46-41(75)37(71)33(67)24(19-57)84-46)16-29(62)51-7-12-81-47-42(76)38(72)34(68)25(20-58)85-47/h21-25,31-42,44-47,55-58,65-76H,1-20H2,(H,48,59)(H,49,60)(H,50,61)(H,51,62)(H,52,77)(H,63,64)/t21?,22-,23-,24-,25-,31-,32-,33-,34-,35+,36+,37+,38+,39+,40+,41+,42+,44+,45+,46+,47+/m1/s1.

What are the key properties of 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid?

3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid has a molecular weight of 1242.20 g/mol, XLogP of -15.33, 36 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,4-bis[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]butanoylamino]propanoic acid is sourced from PubChem (CID 175889483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).