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

C51H71N3O26 — CID 135337890

IUPAC2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CN(CC(=O)O)CC(=O)NCCCCCC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=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
InChIKeyXACFEDOOTZPVTQ-OGQBTHMNSA-N
MW1142.12 g/mol
LogP-0.18
Rot. Bonds32

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

2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (PubChem CID 135337890) has the molecular formula C51H71N3O26 and a molecular weight of 1142.12 g/mol. Its IUPAC name is 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
PubChem CID135337890
Molecular FormulaC51H71N3O26
Molecular Weight1142.12 g/mol
Exact Mass1141.43
IUPAC Name2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid
SMILESCC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CN(CC(=O)O)CC(=O)NCCCCCC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=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
InChIKeyXACFEDOOTZPVTQ-OGQBTHMNSA-N
XLogP-0.18
TPSA363.57 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds32
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.12
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

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
benzyl 6-[bis[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 175889545
[6-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamic acid
CID 135337605
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
benzyl 12-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-6-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]oxan-2-yl]amino]-12-oxododecanoate
CID 172518185
benzyl N-[5-[[2-[bis[2-[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]pentyl]carbamate
CID 162453144
benzyl (9S)-9,13-bis[6-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxyhexanoylamino]-8-oxotridecanoate
CID 157057145
benzyl 4-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxybutanoate
CID 174343827
benzyl 19-[15-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxypentadecylamino]nonadecanoate
CID 142651426
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)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-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid (CID 135337890) is 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)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-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)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-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is CC(=O)OC[C@H]1O[C@H](OCCN(CCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)C(=O)CN(CC(=O)O)CC(=O)NCCCCCC(=O)OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?
The InChIKey is XACFEDOOTZPVTQ-OGQBTHMNSA-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.
What are the key properties of 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid?
2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid has a molecular weight of 1142.12 g/mol, XLogP of -0.18, 32 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethyl]-[2-oxo-2-[(6-oxo-6-phenylmethoxyhexyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 135337890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).