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

C71H119N9O26 — CID 174062929

About 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

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 (PubChem CID 174062929) has the molecular formula C71H119N9O26 and a molecular weight of 1514.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 174062929
• Molecular Formula: C71H119N9O26
• Molecular Weight: 1514.77 g/mol
• Exact Mass: 1513.83
• IUPAC Name: 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
• SMILES: CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCC(=O)NCCCCCCC(=O)OCc2ccccc2)C(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C71H119N9O26/c1-44(84)76-58-64(95)61(92)50(40-81)104-69(58)100-37-20-9-6-17-34-73-54(88)31-29-48(67(98)74-35-18-7-10-21-38-101-70-59(77-45(2)85)65(96)62(93)51(41-82)105-70)80-56(90)32-30-49(68(99)75-36-19-8-11-22-39-102-71-60(78-46(3)86)66(97)63(94)52(42-83)106-71)79-55(89)27-23-26-53(87)72-33-16-5-4-15-28-57(91)103-43-47-24-13-12-14-25-47/h12-14,24-25,48-52,58-66,69-71,81-83,92-97H,4-11,15-23,26-43H2,1-3H3,(H,72,87)(H,73,88)(H,74,98)(H,75,99)(H,76,84)(H,77,85)(H,78,86)(H,79,89)(H,80,90)/t48?,49?,50-,51-,52-,58-,59-,60-,61+,62+,63+,64-,65-,66-,69-,70-,71-/m1/s1
• InChIKey: FXFOWZSBLLXWQV-OFAHOARSSA-N
• XLogP: -2.59
• TPSA: 525.65 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.77
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)N[C@H]1[C@H](OCCCCCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCC(=O)NCCCCCCC(=O)OCc2ccccc2)C(=O)NCCCCCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)NCCCCCCO[C@@H]2O[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 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?

The InChIKey is FXFOWZSBLLXWQV-OFAHOARSSA-N. The full InChI is InChI=1S/C71H119N9O26/c1-44(84)76-58-64(95)61(92)50(40-81)104-69(58)100-37-20-9-6-17-34-73-54(88)31-29-48(67(98)74-35-18-7-10-21-38-101-70-59(77-45(2)85)65(96)62(93)51(41-82)105-70)80-56(90)32-30-49(68(99)75-36-19-8-11-22-39-102-71-60(78-46(3)86)66(97)63(94)52(42-83)106-71)79-55(89)27-23-26-53(87)72-33-16-5-4-15-28-57(91)103-43-47-24-13-12-14-25-47/h12-14,24-25,48-52,58-66,69-71,81-83,92-97H,4-11,15-23,26-43H2,1-3H3,(H,72,87)(H,73,88)(H,74,98)(H,75,99)(H,76,84)(H,77,85)(H,78,86)(H,79,89)(H,80,90)/t48?,49?,50-,51-,52-,58-,59-,60-,61+,62+,63+,64-,65-,66-,69-,70-,71-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1514.77 g/mol, XLogP of -2.59, 53 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 174062929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).