(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid

C63H92N4O33S3 — CID 86738898

IUPAC(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
SMILESCC(=O)OC[C@H]1O[C@H](SCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCS[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NC(=O)CCS[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)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C63H92N4O33S3/c1-30(68)86-27-44-50(89-33(4)71)53(92-36(7)74)56(95-39(10)77)61(98-44)101-24-19-47(80)64-22-15-13-17-42(66-49(82)21-26-103-63-58(97-41(12)79)55(94-38(9)76)52(91-35(6)73)46(100-63)29-88-32(3)70)59(83)67-43(60(84)85)18-14-16-23-65-48(81)20-25-102-62-57(96-40(11)78)54(93-37(8)75)51(90-34(5)72)45(99-62)28-87-31(2)69/h42-46,50-58,61-63H,13-29H2,1-12H3,(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,84,85)/t42-,43-,44+,45+,46+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61+,62+,63+/m0/s1
InChIKeyGLDMJIVVSAGNQR-MXRRZMMYSA-N
MW1529.62 g/mol
LogP0.23
Rot. Bonds41

About (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid

(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid (PubChem CID 86738898) has the molecular formula C63H92N4O33S3 and a molecular weight of 1529.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
PubChem CID86738898
Molecular FormulaC63H92N4O33S3
Molecular Weight1529.62 g/mol
Exact Mass1528.48
IUPAC Name(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
SMILESCC(=O)OC[C@H]1O[C@H](SCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCS[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NC(=O)CCS[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)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C63H92N4O33S3/c1-30(68)86-27-44-50(89-33(4)71)53(92-36(7)74)56(95-39(10)77)61(98-44)101-24-19-47(80)64-22-15-13-17-42(66-49(82)21-26-103-63-58(97-41(12)79)55(94-38(9)76)52(91-35(6)73)46(100-63)29-88-32(3)70)59(83)67-43(60(84)85)18-14-16-23-65-48(81)20-25-102-62-57(96-40(11)78)54(93-37(8)75)51(90-34(5)72)45(99-62)28-87-31(2)69/h42-46,50-58,61-63H,13-29H2,1-12H3,(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,84,85)/t42-,43-,44+,45+,46+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61+,62+,63+/m0/s1
InChIKeyGLDMJIVVSAGNQR-MXRRZMMYSA-N
XLogP0.23
TPSA496.99 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds41
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001529.62
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid with MolForge

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Related Compounds

3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
(2R)-2,6-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
CID 70464797
6-[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[2,6-bis[[2-[2-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoylamino]hexanoic acid
CID 76778818
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]-2-[[(2S)-2,6-bis[[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-6-(tetracosanoylamino)hexanoic acid
CID 121277349
6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid
CID 166930077
[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate
CID 176999997
(2S)-2,5-bis[3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoylamino]pentanoic acid
CID 57035602
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[3-(3-hydroxypropylamino)-3-oxopropyl]oxan-2-yl]methyl acetate
CID 101341480
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid (CID 86738898) is (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid is CC(=O)OC[C@H]1O[C@H](SCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCS[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)NC(=O)CCS[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)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?
The InChIKey is GLDMJIVVSAGNQR-MXRRZMMYSA-N. The full InChI is InChI=1S/C63H92N4O33S3/c1-30(68)86-27-44-50(89-33(4)71)53(92-36(7)74)56(95-39(10)77)61(98-44)101-24-19-47(80)64-22-15-13-17-42(66-49(82)21-26-103-63-58(97-41(12)79)55(94-38(9)76)52(91-35(6)73)46(100-63)29-88-32(3)70)59(83)67-43(60(84)85)18-14-16-23-65-48(81)20-25-102-62-57(96-40(11)78)54(93-37(8)75)51(90-34(5)72)45(99-62)28-87-31(2)69/h42-46,50-58,61-63H,13-29H2,1-12H3,(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,84,85)/t42-,43-,44+,45+,46+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61+,62+,63+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid?
(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid has a molecular weight of 1529.62 g/mol, XLogP of 0.23, 41 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid is sourced from PubChem (CID 86738898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).