benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C98H165N13O49 — CID 171563766

About benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate

benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 171563766) has the molecular formula C98H165N13O49 and a molecular weight of 2309.44 g/mol. Its IUPAC name is benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 171563766
• Molecular Formula: C98H165N13O49
• Molecular Weight: 2309.44 g/mol
• Exact Mass: 2308.08
• IUPAC Name: benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)[C@H](CCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)NC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)CC(=O)NCCCCCC(=O)OCc2ccccc2)CC(=O)N[C@@H](CCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C98H165N13O49/c1-49-69(124)76(131)82(137)92(153-49)146-34-30-104-60(115)23-21-54(90(144)106-32-37-148-94-84(139)78(133)71(126)51(3)155-94)108-66(121)43-111(44-67(122)109-55(91(145)107-33-38-149-95-85(140)79(134)72(127)52(4)156-95)22-24-61(116)105-31-35-147-93-83(138)77(132)70(125)50(2)154-93)42-65(120)102-28-16-8-15-27-101-64(119)41-110(40-63(118)100-26-14-7-12-20-68(123)151-47-53-17-9-5-10-18-53)39-62(117)99-25-13-6-11-19-59(114)103-29-36-150-97-88(143)89(160-98-87(142)81(136)74(129)57(46-113)158-98)75(130)58(159-97)48-152-96-86(141)80(135)73(128)56(45-112)157-96/h5,9-10,17-18,49-52,54-58,69-89,92-98,112-113,124-143H,6-8,11-16,19-48H2,1-4H3,(H,99,117)(H,100,118)(H,101,119)(H,102,120)(H,103,114)(H,104,115)(H,105,116)(H,106,144)(H,107,145)(H,108,121)(H,109,122)/t49-,50-,51-,52-,54-,55-,56+,57+,58+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85?,86-,87-,88-,89-,92+,93+,94+,95+,96-,97-,98+/m0/s1
• InChIKey: YRVHRTMAMGBHFU-YMAMOFDTSA-N
• XLogP: -16.96
• TPSA: 927.16 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 51
• Rotatable Bonds: 69
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.44
LogP ≤ 5	-16.96
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 171563766) is benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is C[C@@H]1O[C@@H](OCCNC(=O)[C@H](CCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)NC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)NCCO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)CC(=O)NCCCCCC(=O)OCc2ccccc2)CC(=O)N[C@@H](CCC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is YRVHRTMAMGBHFU-YMAMOFDTSA-N. The full InChI is InChI=1S/C98H165N13O49/c1-49-69(124)76(131)82(137)92(153-49)146-34-30-104-60(115)23-21-54(90(144)106-32-37-148-94-84(139)78(133)71(126)51(3)155-94)108-66(121)43-111(44-67(122)109-55(91(145)107-33-38-149-95-85(140)79(134)72(127)52(4)156-95)22-24-61(116)105-31-35-147-93-83(138)77(132)70(125)50(2)154-93)42-65(120)102-28-16-8-15-27-101-64(119)41-110(40-63(118)100-26-14-7-12-20-68(123)151-47-53-17-9-5-10-18-53)39-62(117)99-25-13-6-11-19-59(114)103-29-36-150-97-88(143)89(160-98-87(142)81(136)74(129)57(46-113)158-98)75(130)58(159-97)48-152-96-86(141)80(135)73(128)56(45-112)157-96/h5,9-10,17-18,49-52,54-58,69-89,92-98,112-113,124-143H,6-8,11-16,19-48H2,1-4H3,(H,99,117)(H,100,118)(H,101,119)(H,102,120)(H,103,114)(H,104,115)(H,105,116)(H,106,144)(H,107,145)(H,108,121)(H,109,122)/t49-,50-,51-,52-,54-,55-,56+,57+,58+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85?,86-,87-,88-,89-,92+,93+,94+,95+,96-,97-,98+/m0/s1.

What are the key properties of benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 2309.44 g/mol, XLogP of -16.96, 69 rotatable bonds, 33 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[2-[[2-[5-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 171563766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).