(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

C62H111N7O27 — CID 175889498

About (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (PubChem CID 175889498) has the molecular formula C62H111N7O27 and a molecular weight of 1386.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• PubChem CID: 175889498
• Molecular Formula: C62H111N7O27
• Molecular Weight: 1386.59 g/mol
• Exact Mass: 1385.75
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
• SMILES: O=C(CN(CC(=O)NCCCCCN(CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCN(CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C62H111N7O27/c70-33-41-55(84)59(88)51(80)37(92-41)14-10-26-66(27-11-15-38-52(81)60(89)56(85)42(34-71)93-38)24-8-2-6-22-64-46(75)31-68(30-45(74)63-21-5-1-4-18-50(79)96-69-48(77)19-20-49(69)78)32-47(76)65-23-7-3-9-25-67(28-12-16-39-53(82)61(90)57(86)43(35-72)94-39)29-13-17-40-54(83)62(91)58(87)44(36-73)95-40/h37-44,51-62,70-73,80-91H,1-36H2,(H,63,74)(H,64,75)(H,65,76)/t37-,38-,39-,40-,41-,42-,43-,44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1
• InChIKey: VBPVDRHFWTYAOX-BLBDQEARSA-N
• XLogP: -7.76
• TPSA: 521.30 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 45
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.59
LogP ≤ 5	-7.76
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate (CID 175889498) is (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is O=C(CN(CC(=O)NCCCCCN(CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC(=O)NCCCCCN(CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)NCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

The InChIKey is VBPVDRHFWTYAOX-BLBDQEARSA-N. The full InChI is InChI=1S/C62H111N7O27/c70-33-41-55(84)59(88)51(80)37(92-41)14-10-26-66(27-11-15-38-52(81)60(89)56(85)42(34-71)93-38)24-8-2-6-22-64-46(75)31-68(30-45(74)63-21-5-1-4-18-50(79)96-69-48(77)19-20-49(69)78)32-47(76)65-23-7-3-9-25-67(28-12-16-39-53(82)61(90)57(86)43(35-72)94-39)29-13-17-40-54(83)62(91)58(87)44(36-73)95-40/h37-44,51-62,70-73,80-91H,1-36H2,(H,63,74)(H,64,75)(H,65,76)/t37-,38-,39-,40-,41-,42-,43-,44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate has a molecular weight of 1386.59 g/mol, XLogP of -7.76, 45 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[5-[bis[3-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]amino]pentylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 175889498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).