N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide

C68H114ClN15O15 — CID 174147585

About N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide

N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide (PubChem CID 174147585) has the molecular formula C68H114ClN15O15 and a molecular weight of 1417.20 g/mol. Its IUPAC name is N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide
• PubChem CID: 174147585
• Molecular Formula: C68H114ClN15O15
• Molecular Weight: 1417.20 g/mol
• Exact Mass: 1415.83
• IUPAC Name: N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide
• SMILES: Cc1cc(C2CCC(N3C[C@H](C(=O)NCc4cn(CCCNC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCNO[C@H]5OC(CO)[C@H](O)C5O)nn4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C
• InChI: InChI=1S/C68H114ClN15O15/c1-49-39-56(80-82(49)2)51-19-23-54(24-20-51)84-43-57(97-45-55(84)40-50-17-21-52(69)22-18-50)66(93)76-41-53-42-83(81-79-53)35-14-33-75-59(86)15-9-7-5-3-4-6-8-10-16-63(90)78-68(46-94-36-25-60(87)72-30-11-28-70,47-95-37-26-61(88)73-31-12-29-71)48-96-38-27-62(89)74-32-13-34-77-99-67-65(92)64(91)58(44-85)98-67/h17-18,21-22,39,42,51,54-55,57-58,64-65,67,77,85,91-92H,3-16,19-20,23-38,40-41,43-48,70-71H2,1-2H3,(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,93)(H,78,90)/t51?,54?,55-,57+,58?,64-,65?,67+/m0/s1
• InChIKey: BYOVVLOLFKPMFT-MUJHNXINSA-N
• XLogP: 1.51
• TPSA: 406.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.20
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide?

The IUPAC name of N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide (CID 174147585) is N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide.

What is the SMILES notation for N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide?

The canonical SMILES for N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide is Cc1cc(C2CCC(N3C[C@H](C(=O)NCc4cn(CCCNC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)COCCC(=O)NCCCNO[C@H]5OC(CO)[C@H](O)C5O)nn4)OC[C@@H]3Cc3ccc(Cl)cc3)CC2)nn1C.

What is the InChIKey of N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide?

The InChIKey is BYOVVLOLFKPMFT-MUJHNXINSA-N. The full InChI is InChI=1S/C68H114ClN15O15/c1-49-39-56(80-82(49)2)51-19-23-54(24-20-51)84-43-57(97-45-55(84)40-50-17-21-52(69)22-18-50)66(93)76-41-53-42-83(81-79-53)35-14-33-75-59(86)15-9-7-5-3-4-6-8-10-16-63(90)78-68(46-94-36-25-60(87)72-30-11-28-70,47-95-37-26-61(88)73-31-12-29-71)48-96-38-27-62(89)74-32-13-34-77-99-67-65(92)64(91)58(44-85)98-67/h17-18,21-22,39,42,51,54-55,57-58,64-65,67,77,85,91-92H,3-16,19-20,23-38,40-41,43-48,70-71H2,1-2H3,(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,93)(H,78,90)/t51?,54?,55-,57+,58?,64-,65?,67+/m0/s1.

What are the key properties of N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide?

N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide has a molecular weight of 1417.20 g/mol, XLogP of 1.51, 51 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-[3-[[(2R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyamino]propylamino]-3-oxopropoxy]propan-2-yl]-N-[3-[4-[[[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]morpholine-2-carbonyl]amino]methyl]triazol-1-yl]propyl]dodecanediamide is sourced from PubChem (CID 174147585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).