N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

C51H87N13O18 — CID 163122146

About N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide

N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide (PubChem CID 163122146) has the molecular formula C51H87N13O18 and a molecular weight of 1170.33 g/mol. Its IUPAC name is N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide.

Molecular Properties

• Compound Name: N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
• PubChem CID: 163122146
• Molecular Formula: C51H87N13O18
• Molecular Weight: 1170.33 g/mol
• Exact Mass: 1169.63
• IUPAC Name: N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
• SMILES: CCCCCCC=CCC(=O)NC1COC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)CNC(=O)C(C)NCC(CCCN(O)C(C)=O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC1=O
• InChI: InChI=1S/C51H87N13O18/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68/h13-14,31-32,36-40,45,52,65,79-81H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71)
• InChIKey: BWUSRHCTUVBKFG-UHFFFAOYSA-N
• XLogP: -3.60
• TPSA: 442.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.33
LogP ≤ 5	-3.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?

The IUPAC name of N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide (CID 163122146) is N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide.

What is the SMILES notation for N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?

The canonical SMILES for N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide is CCCCCCC=CCC(=O)NC1COC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)CNC(=O)C(C)NCC(CCCN(O)C(C)=O)NC(=O)C(CO)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC1=O.

What is the InChIKey of N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?

The InChIKey is BWUSRHCTUVBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H87N13O18/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68/h13-14,31-32,36-40,45,52,65,79-81H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71).

What are the key properties of N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide?

N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide has a molecular weight of 1170.33 g/mol, XLogP of -3.60, 22 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6,15,27-tris[3-[acetyl(hydroxy)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide is sourced from PubChem (CID 163122146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).