N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide

C76H138N8O24 — CID 118668514

About N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide

N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide (PubChem CID 118668514) has the molecular formula C76H138N8O24 and a molecular weight of 1547.97 g/mol. Its IUPAC name is N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide.

Molecular Properties

• Compound Name: N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide
• PubChem CID: 118668514
• Molecular Formula: C76H138N8O24
• Molecular Weight: 1547.97 g/mol
• Exact Mass: 1546.98
• IUPAC Name: N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide
• SMILES: CC(C)CC[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)NC(CCCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C76H138N8O24/c1-50(2)29-30-54-45-55(88)46-84(54)66(96)28-21-26-65(95)83-76(34-31-63(93)81-40-16-14-37-78-60(90)24-10-7-19-43-104-74-52(4)68(98)71(101)57(48-86)107-74,35-32-64(94)82-41-17-15-38-79-61(91)25-11-8-20-44-105-75-53(5)69(99)72(102)58(49-87)108-75)33-22-27-62(92)80-39-13-12-36-77-59(89)23-9-6-18-42-103-73-51(3)67(97)70(100)56(47-85)106-73/h50-58,67-75,85-88,97-102H,6-49H2,1-5H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)/t51?,52?,53?,54-,55-,56?,57?,58?,67-,68-,69-,70+,71+,72+,73-,74-,75-,76?/m1/s1
• InChIKey: YTCQIOVYRAXRRJ-KOGPABEASA-N
• XLogP: 1.13
• TPSA: 481.69 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 57
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.97
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide?

The IUPAC name of N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide (CID 118668514) is N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide.

What is the SMILES notation for N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide?

The canonical SMILES for N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide is CC(C)CC[C@@H]1C[C@@H](O)CN1C(=O)CCCC(=O)NC(CCCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCCNC(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide?

The InChIKey is YTCQIOVYRAXRRJ-KOGPABEASA-N. The full InChI is InChI=1S/C76H138N8O24/c1-50(2)29-30-54-45-55(88)46-84(54)66(96)28-21-26-65(95)83-76(34-31-63(93)81-40-16-14-37-78-60(90)24-10-7-19-43-104-74-52(4)68(98)71(101)57(48-86)107-74,35-32-64(94)82-41-17-15-38-79-61(91)25-11-8-20-44-105-75-53(5)69(99)72(102)58(49-87)108-75)33-22-27-62(92)80-39-13-12-36-77-59(89)23-9-6-18-42-103-73-51(3)67(97)70(100)56(47-85)106-73/h50-58,67-75,85-88,97-102H,6-49H2,1-5H3,(H,77,89)(H,78,90)(H,79,91)(H,80,92)(H,81,93)(H,82,94)(H,83,95)/t51?,52?,53?,54-,55-,56?,57?,58?,67-,68-,69-,70+,71+,72+,73-,74-,75-,76?/m1/s1.

What are the key properties of N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide?

N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide has a molecular weight of 1547.97 g/mol, XLogP of 1.13, 57 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butyl]-4-[3-[4-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]butylamino]-3-oxopropyl]-4-[[5-[(2R,4R)-4-hydroxy-2-(3-methylbutyl)pyrrolidin-1-yl]-5-oxopentanoyl]amino]octanediamide is sourced from PubChem (CID 118668514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).