4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide

C53H96N4O20 — CID 159295744

About 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide

4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide (PubChem CID 159295744) has the molecular formula C53H96N4O20 and a molecular weight of 1109.36 g/mol. Its IUPAC name is 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide.

Molecular Properties

• Compound Name: 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide
• PubChem CID: 159295744
• Molecular Formula: C53H96N4O20
• Molecular Weight: 1109.36 g/mol
• Exact Mass: 1108.66
• IUPAC Name: 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide
• SMILES: CC(C)OCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C53H96N4O20/c1-32(2)72-25-9-21-54-41(62)13-8-14-44(65)57-53(18-15-37(61)12-6-7-24-73-38-28-36(29-58)48(69)45(66)33(38)3,19-16-42(63)55-22-10-26-74-51-34(4)46(67)49(70)39(30-59)76-51)20-17-43(64)56-23-11-27-75-52-35(5)47(68)50(71)40(31-60)77-52/h32-36,38-40,45-52,58-60,66-71H,6-31H2,1-5H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)/t33?,34?,35?,36?,38-,39?,40?,45-,46-,47-,48+,49+,50+,51-,52-,53?/m1/s1
• InChIKey: LARSQJFXWJPAEE-VRHYTGLNSA-N
• XLogP: -1.03
• TPSA: 370.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.36
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide?

The IUPAC name of 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide (CID 159295744) is 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide.

What is the SMILES notation for 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide?

The canonical SMILES for 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide is CC(C)OCCCNC(=O)CCCC(=O)NC(CCC(=O)CCCCO[C@@H]1CC(CO)[C@H](O)[C@H](O)C1C)(CCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide?

The InChIKey is LARSQJFXWJPAEE-VRHYTGLNSA-N. The full InChI is InChI=1S/C53H96N4O20/c1-32(2)72-25-9-21-54-41(62)13-8-14-44(65)57-53(18-15-37(61)12-6-7-24-73-38-28-36(29-58)48(69)45(66)33(38)3,19-16-42(63)55-22-10-26-74-51-34(4)46(67)49(70)39(30-59)76-51)20-17-43(64)56-23-11-27-75-52-35(5)47(68)50(71)40(31-60)77-52/h32-36,38-40,45-52,58-60,66-71H,6-31H2,1-5H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)/t33?,34?,35?,36?,38-,39?,40?,45-,46-,47-,48+,49+,50+,51-,52-,53?/m1/s1.

What are the key properties of 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide?

4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide has a molecular weight of 1109.36 g/mol, XLogP of -1.03, 38 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(1R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylcyclohexyl]oxy-3-oxoheptyl]-N,N'-bis[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropyl]-4-[[5-oxo-5-(3-propan-2-yloxypropylamino)pentanoyl]amino]heptanediamide is sourced from PubChem (CID 159295744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).