benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

C66H111N11O26 — CID 54580294

IUPACbenzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)N[C@H]1C(OCCCCCCNC(=O)CNC(=O)CN(CC(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(CCCCNC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C66H111N11O26/c1-40(81)74-53-59(92)56(89)45(36-78)101-63(53)97-28-18-7-4-14-24-67-48(84)31-71-51(87)34-77(35-52(88)72-32-49(85)68-25-15-5-8-19-29-98-64-54(75-41(2)82)60(93)57(90)46(37-79)102-64)44(23-13-17-27-70-66(96)100-39-43-21-11-10-12-22-43)62(95)73-33-50(86)69-26-16-6-9-20-30-99-65-55(76-42(3)83)61(94)58(91)47(38-80)103-65/h10-12,21-22,44-47,53-61,63-65,78-80,89-94H,4-9,13-20,23-39H2,1-3H3,(H,67,84)(H,68,85)(H,69,86)(H,70,96)(H,71,87)(H,72,88)(H,73,95)(H,74,81)(H,75,82)(H,76,83)/t44?,45-,46-,47-,53-,54-,55-,56+,57+,58+,59-,60-,61-,63?,64?,65?/m1/s1
InChIKeyITIXJBQZEFGQST-KMCQEFCLSA-N
MW1474.66 g/mol
LogP-5.99
Rot. Bonds49

About benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate

benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (PubChem CID 54580294) has the molecular formula C66H111N11O26 and a molecular weight of 1474.66 g/mol. Its IUPAC name is benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
PubChem CID54580294
Molecular FormulaC66H111N11O26
Molecular Weight1474.66 g/mol
Exact Mass1473.77
IUPAC Namebenzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate
SMILESCC(=O)N[C@H]1C(OCCCCCCNC(=O)CNC(=O)CN(CC(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(CCCCNC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
InChIInChI=1S/C66H111N11O26/c1-40(81)74-53-59(92)56(89)45(36-78)101-63(53)97-28-18-7-4-14-24-67-48(84)31-71-51(87)34-77(35-52(88)72-32-49(85)68-25-15-5-8-19-29-98-64-54(75-41(2)82)60(93)57(90)46(37-79)102-64)44(23-13-17-27-70-66(96)100-39-43-21-11-10-12-22-43)62(95)73-33-50(86)69-26-16-6-9-20-30-99-65-55(76-42(3)83)61(94)58(91)47(38-80)103-65/h10-12,21-22,44-47,53-61,63-65,78-80,89-94H,4-9,13-20,23-39H2,1-3H3,(H,67,84)(H,68,85)(H,69,86)(H,70,96)(H,71,87)(H,72,88)(H,73,95)(H,74,81)(H,75,82)(H,76,83)/t44?,45-,46-,47-,53-,54-,55-,56+,57+,58+,59-,60-,61-,63?,64?,65?/m1/s1
InChIKeyITIXJBQZEFGQST-KMCQEFCLSA-N
XLogP-5.99
TPSA540.92 Ų
H-Bond Donors19
H-Bond Acceptors27
Rotatable Bonds49
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.66
LogP ≤ 5-5.99
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

2-[2-[[2-[[6-[6-[(3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[bis[2-[6-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 52913927
[5-acetamido-3,4-diacetyloxy-6-[6-[3-[[2-[bis[2-[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexanoylamino]propylamino]-2-oxoethyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propylamino]hexoxy]oxan-2-yl]methyl acetate
CID 155456095
benzyl 7-[[5-[[1-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-5-[[1,5-bis[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoyl]amino]heptanoate
CID 174062929
benzyl N-[1,3-bis[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamate
CID 155487845
benzyl (2R)-2-[[2-[[(2S)-4-[6-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]acetyl]amino]-3-phenylmethoxypropanoate
CID 10819768
N,N'-bis[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]-2-[[4-[[2-[6-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]butanediamide
CID 118883402
benzyl (2R)-3-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-2-(hexadecanoylamino)propanoate
CID 162450740
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
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(5-phenylpentoxy)oxan-3-yl]acetamide
CID 102065434
[(3R,4R,6R)-5-acetamido-6-[4-[[2-[[2-[[1-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-6-amino-1-oxohexan-2-yl]-[2-[[2-[4-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]butoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 165380238
benzyl N-[2-[2-[2-[2-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166996595
(2S)-5-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 171563830

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The IUPAC name of benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate (CID 54580294) is benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is CC(=O)N[C@H]1C(OCCCCCCNC(=O)CNC(=O)CN(CC(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(CCCCNC(=O)OCc2ccccc2)C(=O)NCC(=O)NCCCCCCOC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O.
What is the InChIKey of benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
The InChIKey is ITIXJBQZEFGQST-KMCQEFCLSA-N. The full InChI is InChI=1S/C66H111N11O26/c1-40(81)74-53-59(92)56(89)45(36-78)101-63(53)97-28-18-7-4-14-24-67-48(84)31-71-51(87)34-77(35-52(88)72-32-49(85)68-25-15-5-8-19-29-98-64-54(75-41(2)82)60(93)57(90)46(37-79)102-64)44(23-13-17-27-70-66(96)100-39-43-21-11-10-12-22-43)62(95)73-33-50(86)69-26-16-6-9-20-30-99-65-55(76-42(3)83)61(94)58(91)47(38-80)103-65/h10-12,21-22,44-47,53-61,63-65,78-80,89-94H,4-9,13-20,23-39H2,1-3H3,(H,67,84)(H,68,85)(H,69,86)(H,70,96)(H,71,87)(H,72,88)(H,73,95)(H,74,81)(H,75,82)(H,76,83)/t44?,45-,46-,47-,53-,54-,55-,56+,57+,58+,59-,60-,61-,63?,64?,65?/m1/s1.
What are the key properties of benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate?
benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate has a molecular weight of 1474.66 g/mol, XLogP of -5.99, 49 rotatable bonds, 19 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[6-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-5-[bis[2-[[2-[6-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 54580294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).