2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C95H119N5O36P4 — CID 58693660

About 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 58693660) has the molecular formula C95H119N5O36P4 and a molecular weight of 2030.89 g/mol. Its IUPAC name is 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 58693660
• Molecular Formula: C95H119N5O36P4
• Molecular Weight: 2030.89 g/mol
• Exact Mass: 2029.66
• IUPAC Name: 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)CC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](O)C1NC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(O)CO
• InChI: InChI=1S/C95H119N5O36P4/c101-53-73(45-74(105)48-99(50-81(111)112)43-41-98(49-80(109)110)42-44-100(51-82(113)114)52-83(115)116)88(117)92(75(106)54-102)135-95-87(97-79(108)47-85(139(123,129-61-69-33-17-5-18-34-69)130-62-70-35-19-6-20-36-70)140(124,131-63-71-37-21-7-22-38-71)132-64-72-39-23-8-24-40-72)91(120)93(77(56-104)134-95)136-94-86(90(119)89(118)76(55-103)133-94)96-78(107)46-84(137(121,125-57-65-25-9-1-10-26-65)126-58-66-27-11-2-12-28-66)138(122,127-59-67-29-13-3-14-30-67)128-60-68-31-15-4-16-32-68/h1-40,73,75-77,84-95,101-104,106,117-120H,41-64H2,(H,96,107)(H,97,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t73?,75?,76?,77?,86?,87?,88-,89+,90-,91-,92+,93+,94+,95+/m1/s1
• InChIKey: IAOSDKBKYQMUTH-UVTAJCTRSA-N
• XLogP: 6.71
• TPSA: 595.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 63
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2030.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 58693660) is 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)CC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)CC(P(=O)(OCc2ccccc2)OCc2ccccc2)P(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](O)C1NC(=O)CC(P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1)C(O)CO.

What is the InChIKey of 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is IAOSDKBKYQMUTH-UVTAJCTRSA-N. The full InChI is InChI=1S/C95H119N5O36P4/c101-53-73(45-74(105)48-99(50-81(111)112)43-41-98(49-80(109)110)42-44-100(51-82(113)114)52-83(115)116)88(117)92(75(106)54-102)135-95-87(97-79(108)47-85(139(123,129-61-69-33-17-5-18-34-69)130-62-70-35-19-6-20-36-70)140(124,131-63-71-37-21-7-22-38-71)132-64-72-39-23-8-24-40-72)91(120)93(77(56-104)134-95)136-94-86(90(119)89(118)76(55-103)133-94)96-78(107)46-84(137(121,125-57-65-25-9-1-10-26-65)126-58-66-27-11-2-12-28-66)138(122,127-59-67-29-13-3-14-30-67)128-60-68-31-15-4-16-32-68/h1-40,73,75-77,84-95,101-104,106,117-120H,41-64H2,(H,96,107)(H,97,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)/t73?,75?,76?,77?,86?,87?,88-,89+,90-,91-,92+,93+,94+,95+/m1/s1.

What are the key properties of 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 2030.89 g/mol, XLogP of 6.71, 63 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(5R,6R)-6-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-5-[(2S,4R,5R)-3-[3,3-bis[bis(phenylmethoxy)phosphoryl]propanoylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7,8-trihydroxy-4-(hydroxymethyl)-2-oxooctyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 58693660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).