3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide

C48H90N12O11 — CID 162933852

About 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide

3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide (PubChem CID 162933852) has the molecular formula C48H90N12O11 and a molecular weight of 1011.32 g/mol. Its IUPAC name is 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide
• PubChem CID: 162933852
• Molecular Formula: C48H90N12O11
• Molecular Weight: 1011.32 g/mol
• Exact Mass: 1010.69
• IUPAC Name: 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide
• SMILES: CCC(C)CCCCC(O)CC(=O)NC(CO)C(=O)NC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O
• InChI: InChI=1S/C48H90N12O11/c1-9-30(8)12-10-11-13-31(62)25-40(63)53-39(26-61)48(71)57-35-17-21-52-41(64)36(22-27(2)3)58-43(66)33(15-19-50)54-42(65)32(14-18-49)56-46(69)37(23-28(4)5)60-47(70)38(24-29(6)7)59-44(67)34(16-20-51)55-45(35)68/h27-39,61-62H,9-26,49-51H2,1-8H3,(H,52,64)(H,53,63)(H,54,65)(H,55,68)(H,56,69)(H,57,71)(H,58,66)(H,59,67)(H,60,70)
• InChIKey: MSRZNKNJVCQPNP-UHFFFAOYSA-N
• XLogP: -2.08
• TPSA: 380.42 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.32
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide?

The IUPAC name of 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide (CID 162933852) is 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide.

What is the SMILES notation for 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide?

The canonical SMILES for 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide is CCC(C)CCCCC(O)CC(=O)NC(CO)C(=O)NC1CCNC(=O)C(CC(C)C)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O.

What is the InChIKey of 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide?

The InChIKey is MSRZNKNJVCQPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H90N12O11/c1-9-30(8)12-10-11-13-31(62)25-40(63)53-39(26-61)48(71)57-35-17-21-52-41(64)36(22-27(2)3)58-43(66)33(15-19-50)54-42(65)32(14-18-49)56-46(69)37(23-28(4)5)60-47(70)38(24-29(6)7)59-44(67)34(16-20-51)55-45(35)68/h27-39,61-62H,9-26,49-51H2,1-8H3,(H,52,64)(H,53,63)(H,54,65)(H,55,68)(H,56,69)(H,57,71)(H,58,66)(H,59,67)(H,60,70).

What are the key properties of 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide?

3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide has a molecular weight of 1011.32 g/mol, XLogP of -2.08, 24 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[3-hydroxy-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3,12,15-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]propan-2-yl]-8-methyldecanamide is sourced from PubChem (CID 162933852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).