benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C73H124N12O33 — CID 176727048

About benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 176727048) has the molecular formula C73H124N12O33 and a molecular weight of 1697.85 g/mol. Its IUPAC name is benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 176727048
• Molecular Formula: C73H124N12O33
• Molecular Weight: 1697.85 g/mol
• Exact Mass: 1696.84
• IUPAC Name: benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: C[C@@H]1O[C@@H](OCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCCCCNC(=O)CN(CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC(=O)NCCCCCC(=O)OCc2ccccc2)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C73H124N12O33/c1-43-58(98)62(102)66(106)70(115-43)110-27-23-79-53(93)36-84(37-54(94)80-24-28-111-71-67(107)63(103)59(99)44(2)116-71)34-51(91)77-21-13-5-11-19-75-49(89)32-83(31-48(88)74-18-10-4-9-17-57(97)114-42-45-15-7-3-8-16-45)33-50(90)76-20-12-6-14-22-78-52(92)35-85(38-55(95)81-25-29-112-72-68(108)64(104)60(100)46(40-86)117-72)39-56(96)82-26-30-113-73-69(109)65(105)61(101)47(41-87)118-73/h3,7-8,15-16,43-44,46-47,58-73,86-87,98-109H,4-6,9-14,17-42H2,1-2H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)/t43-,44-,46+,47+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-/m0/s1
• InChIKey: LRTMGRWFHOAPAU-QRCSUCBASA-N
• XLogP: -12.10
• TPSA: 654.98 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 36
• Rotatable Bonds: 56
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.85
LogP ≤ 5	-12.10
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	36

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-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 176727048) is benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

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

What is the InChIKey of benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is LRTMGRWFHOAPAU-QRCSUCBASA-N. The full InChI is InChI=1S/C73H124N12O33/c1-43-58(98)62(102)66(106)70(115-43)110-27-23-79-53(93)36-84(37-54(94)80-24-28-111-71-67(107)63(103)59(99)44(2)116-71)34-51(91)77-21-13-5-11-19-75-49(89)32-83(31-48(88)74-18-10-4-9-17-57(97)114-42-45-15-7-3-8-16-45)33-50(90)76-20-12-6-14-22-78-52(92)35-85(38-55(95)81-25-29-112-72-68(108)64(104)60(100)46(40-86)117-72)39-56(96)82-26-30-113-73-69(109)65(105)61(101)47(41-87)118-73/h3,7-8,15-16,43-44,46-47,58-73,86-87,98-109H,4-6,9-14,17-42H2,1-2H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,92)(H,79,93)(H,80,94)(H,81,95)(H,82,96)/t43-,44-,46+,47+,58+,59+,60+,61+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-/m0/s1.

What are the key properties of benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1697.85 g/mol, XLogP of -12.10, 56 rotatable bonds, 23 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-[5-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 176727048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).