2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

C58H99N3O40 — CID 118213884

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 118213884) has the molecular formula C58H99N3O40 and a molecular weight of 1478.41 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 118213884
• Molecular Formula: C58H99N3O40
• Molecular Weight: 1478.41 g/mol
• Exact Mass: 1477.58
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CC1OC(COCC2C(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(COCC3C(CO)OC(OCC4OC(COCC5C(COO)OC(COCC6C(CO)OC(O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C58H99N3O40/c1-24-43(73)53(83)50(80)33(96-24)17-91-15-27-31(21-93-42(72)10-61(9-41(70)71)5-3-59(6-38(64)65)2-4-60(7-39(66)67)8-40(68)69)97-34(48(78)44(27)74)18-90-14-26-30(12-63)101-58(56(86)47(26)77)94-22-37-52(82)54(84)51(81)36(99-37)20-92-16-28-32(23-95-88)98-35(49(79)45(28)75)19-89-13-25-29(11-62)100-57(87)55(85)46(25)76/h24-37,43-58,62-63,73-88H,2-23H2,1H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52?,53-,54+,55+,56+,57?,58?/m1/s1
• InChIKey: SDRYFHPWWIZUGS-YGSVBMIKSA-N
• XLogP: -13.62
• TPSA: 660.12 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 39
• Rotatable Bonds: 41
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.41
LogP ≤ 5	-13.62
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 118213884) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is CC1OC(COCC2C(COC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)OC(COCC3C(CO)OC(OCC4OC(COCC5C(COO)OC(COCC6C(CO)OC(O)[C@@H](O)[C@@H]6O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)C4O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)C1O.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is SDRYFHPWWIZUGS-YGSVBMIKSA-N. The full InChI is InChI=1S/C58H99N3O40/c1-24-43(73)53(83)50(80)33(96-24)17-91-15-27-31(21-93-42(72)10-61(9-41(70)71)5-3-59(6-38(64)65)2-4-60(7-39(66)67)8-40(68)69)97-34(48(78)44(27)74)18-90-14-26-30(12-63)101-58(56(86)47(26)77)94-22-37-52(82)54(84)51(81)36(99-37)20-92-16-28-32(23-95-88)98-35(49(79)45(28)75)19-89-13-25-29(11-62)100-57(87)55(85)46(25)76/h24-37,43-58,62-63,73-88H,2-23H2,1H3,(H,64,65)(H,66,67)(H,68,69)(H,70,71)/t24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,43?,44-,45-,46-,47-,48-,49-,50-,51-,52?,53-,54+,55+,56+,57?,58?/m1/s1.

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1478.41 g/mol, XLogP of -13.62, 41 rotatable bonds, 22 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[[(4R,5S)-6-[[(4R,5S)-6-[[(4S,5S)-6-[[(4R,5S)-2-(hydroperoxymethyl)-4,5-dihydroxy-6-[[(4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]oxan-3-yl]methoxymethyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]methoxymethyl]-4,5-dihydroxy-3-[[(3S,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 118213884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).