2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid

C33H41N3O19 — CID 102142886

About 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid

2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid (PubChem CID 102142886) has the molecular formula C33H41N3O19 and a molecular weight of 783.69 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid
• PubChem CID: 102142886
• Molecular Formula: C33H41N3O19
• Molecular Weight: 783.69 g/mol
• Exact Mass: 783.23
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid
• SMILES: O=C(O)CN(CC(=O)O)c1ccc(-c2ccc(C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2)cc1N(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C33H41N3O19/c37-12-19-25(47)26(48)29(51)33(54-19)55-30-20(13-38)53-32(28(50)27(30)49)34-31(52)15-3-1-14(2-4-15)16-5-6-17(35(8-21(39)40)9-22(41)42)18(7-16)36(10-23(43)44)11-24(45)46/h1-7,19-20,25-30,32-33,37-38,47-51H,8-13H2,(H,34,52)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t19-,20-,25+,26+,27-,28-,29-,30-,32-,33+/m1/s1
• InChIKey: STIYSMNPFUFJML-ZPQGUEMJSA-N
• XLogP: -4.34
• TPSA: 354.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.69
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid (CID 102142886) is 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(-c2ccc(C(=O)N[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cc2)cc1N(CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid?

The InChIKey is STIYSMNPFUFJML-ZPQGUEMJSA-N. The full InChI is InChI=1S/C33H41N3O19/c37-12-19-25(47)26(48)29(51)33(54-19)55-30-20(13-38)53-32(28(50)27(30)49)34-31(52)15-3-1-14(2-4-15)16-5-6-17(35(8-21(39)40)9-22(41)42)18(7-16)36(10-23(43)44)11-24(45)46/h1-7,19-20,25-30,32-33,37-38,47-51H,8-13H2,(H,34,52)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t19-,20-,25+,26+,27-,28-,29-,30-,32-,33+/m1/s1.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid?

2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid has a molecular weight of 783.69 g/mol, XLogP of -4.34, 17 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]-N-(carboxymethyl)-4-[4-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]carbamoyl]phenyl]anilino]acetic acid is sourced from PubChem (CID 102142886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).