N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide

C52H95N5O24 — CID 174067572

About N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide

N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide (PubChem CID 174067572) has the molecular formula C52H95N5O24 and a molecular weight of 1174.34 g/mol. Its IUPAC name is N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide
• PubChem CID: 174067572
• Molecular Formula: C52H95N5O24
• Molecular Weight: 1174.34 g/mol
• Exact Mass: 1173.64
• IUPAC Name: N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide
• SMILES: CC(C)OCCCNC(=O)CC(=O)NC(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1C)(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C
• InChI: InChI=1S/C52H95N5O24/c1-31(2)75-17-6-16-56-41(64)24-42(65)57-52(28-72-21-10-38(61)53-13-7-18-76-49-32(3)43(66)46(69)35(25-58)79-49,29-73-22-11-39(62)54-14-8-19-77-50-33(4)44(67)47(70)36(26-59)80-50)30-74-23-12-40(63)55-15-9-20-78-51-34(5)45(68)48(71)37(27-60)81-51/h31-37,43-51,58-60,66-71H,6-30H2,1-5H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)/t32?,33?,34?,35?,36?,37?,43-,44-,45?,46-,47-,48-,49-,50-,51-,52?/m1/s1
• InChIKey: YHTPMCPLIVCQHI-DTTFCESGSA-N
• XLogP: -4.82
• TPSA: 419.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 41
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.34
LogP ≤ 5	-4.82
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide?

The IUPAC name of N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide (CID 174067572) is N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide?

The canonical SMILES for N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide is CC(C)OCCCNC(=O)CC(=O)NC(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)C(O)C1C)(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C.

What is the InChIKey of N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide?

The InChIKey is YHTPMCPLIVCQHI-DTTFCESGSA-N. The full InChI is InChI=1S/C52H95N5O24/c1-31(2)75-17-6-16-56-41(64)24-42(65)57-52(28-72-21-10-38(61)53-13-7-18-76-49-32(3)43(66)46(69)35(25-58)79-49,29-73-22-11-39(62)54-14-8-19-77-50-33(4)44(67)47(70)36(26-59)80-50)30-74-23-12-40(63)55-15-9-20-78-51-34(5)45(68)48(71)37(27-60)81-51/h31-37,43-51,58-60,66-71H,6-30H2,1-5H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)/t32?,33?,34?,35?,36?,37?,43-,44-,45?,46-,47-,48-,49-,50-,51-,52?/m1/s1.

What are the key properties of N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide?

N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide has a molecular weight of 1174.34 g/mol, XLogP of -4.82, 41 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(3-propan-2-yloxypropyl)propanediamide is sourced from PubChem (CID 174067572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).