benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate

C75H125N7O35 — CID 164830281

About benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate

benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate (PubChem CID 164830281) has the molecular formula C75H125N7O35 and a molecular weight of 1684.84 g/mol. Its IUPAC name is benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate.

Molecular Properties

• Compound Name: benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate
• PubChem CID: 164830281
• Molecular Formula: C75H125N7O35
• Molecular Weight: 1684.84 g/mol
• Exact Mass: 1683.82
• IUPAC Name: benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate
• SMILES: CC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)CCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C75H125N7O35/c1-75(2,3)117-70(107)45(80-53(90)37-78-50(87)19-11-4-5-14-22-56(93)112-42-43-17-9-6-10-18-43)24-26-52(89)79-44(69(106)77-28-16-8-13-21-55(92)82(31-35-110-73-67(104)63(100)59(96)48(40-85)115-73)32-36-111-74-68(105)64(101)60(97)49(41-86)116-74)23-25-51(88)76-27-15-7-12-20-54(91)81(29-33-108-71-65(102)61(98)57(94)46(38-83)113-71)30-34-109-72-66(103)62(99)58(95)47(39-84)114-72/h6,9-10,17-18,44-49,57-68,71-74,83-86,94-105H,4-5,7-8,11-16,19-42H2,1-3H3,(H,76,88)(H,77,106)(H,78,87)(H,79,89)(H,80,90)/t44-,45-,46+,47+,48+,49+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-,73-,74-/m0/s1
• InChIKey: VAJIZBMCSXCAJV-WMYOQKGUSA-N
• XLogP: -7.67
• TPSA: 636.24 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 35
• Rotatable Bonds: 53
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.84
LogP ≤ 5	-7.67
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate?

The IUPAC name of benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate (CID 164830281) is benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate.

What is the SMILES notation for benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate?

The canonical SMILES for benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate is CC(C)(C)OC(=O)[C@H](CCC(=O)N[C@@H](CCC(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCCCCC(=O)N(CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CNC(=O)CCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate?

The InChIKey is VAJIZBMCSXCAJV-WMYOQKGUSA-N. The full InChI is InChI=1S/C75H125N7O35/c1-75(2,3)117-70(107)45(80-53(90)37-78-50(87)19-11-4-5-14-22-56(93)112-42-43-17-9-6-10-18-43)24-26-52(89)79-44(69(106)77-28-16-8-13-21-55(92)82(31-35-110-73-67(104)63(100)59(96)48(40-85)115-73)32-36-111-74-68(105)64(101)60(97)49(41-86)116-74)23-25-51(88)76-27-15-7-12-20-54(91)81(29-33-108-71-65(102)61(98)57(94)46(38-83)113-71)30-34-109-72-66(103)62(99)58(95)47(39-84)114-72/h6,9-10,17-18,44-49,57-68,71-74,83-86,94-105H,4-5,7-8,11-16,19-42H2,1-3H3,(H,76,88)(H,77,106)(H,78,87)(H,79,89)(H,80,90)/t44-,45-,46+,47+,48+,49+,57+,58+,59+,60+,61-,62-,63-,64-,65-,66-,67-,68-,71-,72-,73-,74-/m0/s1.

What are the key properties of benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate?

benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate has a molecular weight of 1684.84 g/mol, XLogP of -7.67, 53 rotatable bonds, 21 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 8-[[2-[[(2S)-5-[[(2S)-1,5-bis[[6-[bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-1,5-dioxopentan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-8-oxooctanoate is sourced from PubChem (CID 164830281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).