2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid

C51H71N3O26 — CID 142436938

About 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid

2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (PubChem CID 142436938) has the molecular formula C51H71N3O26 and a molecular weight of 1150.17 g/mol. Its IUPAC name is 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
• PubChem CID: 142436938
• Molecular Formula: C51H71N3O26
• Molecular Weight: 1150.17 g/mol
• Exact Mass: 1149.48
• IUPAC Name: 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
• SMILES: [2H]CC(=O)OC[C@H]1OC(OCCN(CCOC2O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H]2OC(=O)C[2H])C(=O)CN(CC(=O)O)CC(=O)NCCCCCC(=O)OCc2ccccc2)[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H]
• InChI: InChI=1S/C51H71N3O26/c1-29(55)70-27-38-44(73-31(3)57)46(75-33(5)59)48(77-35(7)61)50(79-38)68-21-19-54(20-22-69-51-49(78-36(8)62)47(76-34(6)60)45(74-32(4)58)39(80-51)28-71-30(2)56)41(64)24-53(25-42(65)66)23-40(63)52-18-14-10-13-17-43(67)72-26-37-15-11-9-12-16-37/h9,11-12,15-16,38-39,44-51H,10,13-14,17-28H2,1-8H3,(H,52,63)(H,65,66)/t38-,39-,44-,45-,46+,47+,48+,49+,50?,51?/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D
• InChIKey: XACFEDOOTZPVTQ-YHFDFRAFSA-N
• XLogP: -0.18
• TPSA: 363.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 40
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.17
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (CID 142436938) is 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is [2H]CC(=O)OC[C@H]1OC(OCCN(CCOC2O[C@H](COC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@H](OC(=O)C[2H])[C@@H]2OC(=O)C[2H])C(=O)CN(CC(=O)O)CC(=O)NCCCCCC(=O)OCc2ccccc2)[C@@H](OC(=O)C[2H])[C@@H](OC(=O)C[2H])[C@@H]1OC(=O)C[2H].

What is the InChIKey of 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

The InChIKey is XACFEDOOTZPVTQ-YHFDFRAFSA-N. The full InChI is InChI=1S/C51H71N3O26/c1-29(55)70-27-38-44(73-31(3)57)46(75-33(5)59)48(77-35(7)61)50(79-38)68-21-19-54(20-22-69-51-49(78-36(8)62)47(76-34(6)60)45(74-32(4)58)39(80-51)28-71-30(2)56)41(64)24-53(25-42(65)66)23-40(63)52-18-14-10-13-17-43(67)72-26-37-15-11-9-12-16-37/h9,11-12,15-16,38-39,44-51H,10,13-14,17-28H2,1-8H3,(H,52,63)(H,65,66)/t38-,39-,44-,45-,46+,47+,48+,49+,50?,51?/m1/s1/i1D,2D,3D,4D,5D,6D,7D,8D.

What are the key properties of 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid has a molecular weight of 1150.17 g/mol, XLogP of -0.18, 40 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis[2-[(3S,4S,5R,6R)-3,4,5-tris[(2-deuterioacetyl)oxy]-6-[(2-deuterioacetyl)oxymethyl]oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 142436938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).