tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate

C48H82N6O14 — CID 162251047

About tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate

tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate (PubChem CID 162251047) has the molecular formula C48H82N6O14 and a molecular weight of 967.21 g/mol. Its IUPAC name is tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate
• PubChem CID: 162251047
• Molecular Formula: C48H82N6O14
• Molecular Weight: 967.21 g/mol
• Exact Mass: 966.59
• IUPAC Name: tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate
• SMILES: CC(C)(C)CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(NCC(=O)OC(C)(C)C)nc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C48H82N6O14/c1-45(2,3)31-37(55)35(17-19-40(57)66-46(4,5)6)53-44(61)54-36(43(60)68-48(10,11)12)15-13-14-21-49-39(56)20-23-62-25-27-64-29-30-65-28-26-63-24-22-50-42(59)34-16-18-38(51-32-34)52-33-41(58)67-47(7,8)9/h16,18,32,35-36H,13-15,17,19-31,33H2,1-12H3,(H,49,56)(H,50,59)(H,51,52)(H2,53,54,61)/t35-,36-/m0/s1
• InChIKey: PAMPXTIVRVMZPG-ZPGRZCPFSA-N
• XLogP: 4.81
• TPSA: 257.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.21
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate?

The IUPAC name of tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate (CID 162251047) is tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate.

What is the SMILES notation for tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate?

The canonical SMILES for tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate is CC(C)(C)CC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)c1ccc(NCC(=O)OC(C)(C)C)nc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate?

The InChIKey is PAMPXTIVRVMZPG-ZPGRZCPFSA-N. The full InChI is InChI=1S/C48H82N6O14/c1-45(2,3)31-37(55)35(17-19-40(57)66-46(4,5)6)53-44(61)54-36(43(60)68-48(10,11)12)15-13-14-21-49-39(56)20-23-62-25-27-64-29-30-65-28-26-63-24-22-50-42(59)34-16-18-38(51-32-34)52-33-41(58)67-47(7,8)9/h16,18,32,35-36H,13-15,17,19-31,33H2,1-12H3,(H,49,56)(H,50,59)(H,51,52)(H2,53,54,61)/t35-,36-/m0/s1.

What are the key properties of tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate?

tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate has a molecular weight of 967.21 g/mol, XLogP of 4.81, 32 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-7,7-dimethyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-6-[3-[2-[2-[2-[2-[[6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]carbamoylamino]-5-oxooctanoate is sourced from PubChem (CID 162251047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).