1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide

C46H83N9O9 — CID 135214825

About 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide

1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135214825) has the molecular formula C46H83N9O9 and a molecular weight of 906.22 g/mol. Its IUPAC name is 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 135214825
• Molecular Formula: C46H83N9O9
• Molecular Weight: 906.22 g/mol
• Exact Mass: 905.63
• IUPAC Name: 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCC(NC(=O)C1CCCN1C(=O)CCCCC)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC
• InChI: InChI=1S/C46H83N9O9/c1-12-15-17-18-19-21-23-32(51-40(61)34-24-22-27-55(34)37(58)25-20-16-13-2)38(59)48-30-36(57)52-44(6,7)42(63)49-29-35(56)50-33(28-31(4)5)39(60)53-46(10,11)43(64)54-45(8,9)41(62)47-26-14-3/h31-34H,12-30H2,1-11H3,(H,47,62)(H,48,59)(H,49,63)(H,50,56)(H,51,61)(H,52,57)(H,53,60)(H,54,64)
• InChIKey: JXESUUGDCIJPRW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 253.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.22
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide (CID 135214825) is 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide is CCCCCCCCC(NC(=O)C1CCCN1C(=O)CCCCC)C(=O)NCC(=O)NC(C)(C)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC.

What is the InChIKey of 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is JXESUUGDCIJPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H83N9O9/c1-12-15-17-18-19-21-23-32(51-40(61)34-24-22-27-55(34)37(58)25-20-16-13-2)38(59)48-30-36(57)52-44(6,7)42(63)49-29-35(56)50-33(28-31(4)5)39(60)53-46(10,11)43(64)54-45(8,9)41(62)47-26-14-3/h31-34H,12-30H2,1-11H3,(H,47,62)(H,48,59)(H,49,63)(H,50,56)(H,51,61)(H,52,57)(H,53,60)(H,54,64).

What are the key properties of 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide?

1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 906.22 g/mol, XLogP of 2.77, 30 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hexanoyl-N-[1-[[2-[[2-methyl-1-[[2-[[4-methyl-1-[[2-methyl-1-[[2-methyl-1-oxo-1-(propylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxodecan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135214825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).