benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate

C47H75N5O25 — CID 155369265

About benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate

benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate (PubChem CID 155369265) has the molecular formula C47H75N5O25 and a molecular weight of 1110.13 g/mol. Its IUPAC name is benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 155369265
• Molecular Formula: C47H75N5O25
• Molecular Weight: 1110.13 g/mol
• Exact Mass: 1109.48
• IUPAC Name: benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
• SMILES: O=C(CCC(NC(=O)CC[C@H](NC(=O)CCCCC(=O)OCc1ccccc1)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C47H75N5O25/c53-20-27-34(60)37(63)40(66)45(75-27)71-17-14-48-30(56)12-10-25(43(69)49-15-18-72-46-41(67)38(64)35(61)28(21-54)76-46)52-32(58)13-11-26(44(70)50-16-19-73-47-42(68)39(65)36(62)29(22-55)77-47)51-31(57)8-4-5-9-33(59)74-23-24-6-2-1-3-7-24/h1-3,6-7,25-29,34-42,45-47,53-55,60-68H,4-5,8-23H2,(H,48,56)(H,49,69)(H,50,70)(H,51,57)(H,52,58)/t25?,26-,27+,28+,29+,34+,35+,36+,37-,38-,39-,40-,41-,42-,45-,46-,47-/m0/s1
• InChIKey: RAYPVBLFLDNSMD-QUMWADLJSA-N
• XLogP: -8.38
• TPSA: 469.94 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 32
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.13
LogP ≤ 5	-8.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate (CID 155369265) is benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate is O=C(CCC(NC(=O)CC[C@H](NC(=O)CCCCC(=O)OCc1ccccc1)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

The InChIKey is RAYPVBLFLDNSMD-QUMWADLJSA-N. The full InChI is InChI=1S/C47H75N5O25/c53-20-27-34(60)37(63)40(66)45(75-27)71-17-14-48-30(56)12-10-25(43(69)49-15-18-72-46-41(67)38(64)35(61)28(21-54)76-46)52-32(58)13-11-26(44(70)50-16-19-73-47-42(68)39(65)36(62)29(22-55)77-47)51-31(57)8-4-5-9-33(59)74-23-24-6-2-1-3-7-24/h1-3,6-7,25-29,34-42,45-47,53-55,60-68H,4-5,8-23H2,(H,48,56)(H,49,69)(H,50,70)(H,51,57)(H,52,58)/t25?,26-,27+,28+,29+,34+,35+,36+,37-,38-,39-,40-,41-,42-,45-,46-,47-/m0/s1.

What are the key properties of benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate?

benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1110.13 g/mol, XLogP of -8.38, 32 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[(2S)-5-[[1,5-dioxo-1,5-bis[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 155369265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).