N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide

C49H93N13O10 — CID 163053647

About N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide

N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide (PubChem CID 163053647) has the molecular formula C49H93N13O10 and a molecular weight of 1024.36 g/mol. Its IUPAC name is N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide.

Molecular Properties

• Compound Name: N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide
• PubChem CID: 163053647
• Molecular Formula: C49H93N13O10
• Molecular Weight: 1024.36 g/mol
• Exact Mass: 1023.72
• IUPAC Name: N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide
• SMILES: CCC(C)CCCCC(O)CC(=O)NC(CCN)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/C49H93N13O10/c1-9-31(8)12-10-11-13-32(63)27-41(64)55-33(14-19-50)43(66)59-37-18-23-54-42(65)38(24-28(2)3)60-45(68)35(16-21-52)56-44(67)34(15-20-51)58-48(71)39(25-29(4)5)62-49(72)40(26-30(6)7)61-46(69)36(17-22-53)57-47(37)70/h28-40,63H,9-27,50-53H2,1-8H3,(H,54,65)(H,55,64)(H,56,67)(H,57,70)(H,58,71)(H,59,66)(H,60,68)(H,61,69)(H,62,72)
• InChIKey: HEDADCOWECPKFY-UHFFFAOYSA-N
• XLogP: -1.72
• TPSA: 386.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.36
LogP ≤ 5	-1.72
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 N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide?

The IUPAC name of N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide (CID 163053647) is N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide.

What is the SMILES notation for N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide?

The canonical SMILES for N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide is CCC(C)CCCCC(O)CC(=O)NC(CCN)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 N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide?

The InChIKey is HEDADCOWECPKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93N13O10/c1-9-31(8)12-10-11-13-32(63)27-41(64)55-33(14-19-50)43(66)59-37-18-23-54-42(65)38(24-28(2)3)60-45(68)35(16-21-52)56-44(67)34(15-20-51)58-48(71)39(25-29(4)5)62-49(72)40(26-30(6)7)61-46(69)36(17-22-53)57-47(37)70/h28-40,63H,9-27,50-53H2,1-8H3,(H,54,65)(H,55,64)(H,56,67)(H,57,70)(H,58,71)(H,59,66)(H,60,68)(H,61,69)(H,62,72).

What are the key properties of N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide?

N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide has a molecular weight of 1024.36 g/mol, XLogP of -1.72, 25 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-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]butan-2-yl]-3-hydroxy-8-methyldecanamide is sourced from PubChem (CID 163053647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).