4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid

C52H95N5O13 — CID 135285190

About 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid (PubChem CID 135285190) has the molecular formula C52H95N5O13 and a molecular weight of 998.35 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid
• PubChem CID: 135285190
• Molecular Formula: C52H95N5O13
• Molecular Weight: 998.35 g/mol
• Exact Mass: 997.69
• IUPAC Name: 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C52H95N5O13/c1-49(2,3)67-45(63)29-23-21-19-17-15-13-14-16-18-20-22-28-43(60)55-40(46(64)68-50(4,5)6)30-31-41(58)53-34-26-38-56(47(65)69-51(7,8)9)36-24-25-37-57(48(66)70-52(10,11)12)39-27-35-54-42(59)32-33-44(61)62/h40H,13-39H2,1-12H3,(H,53,58)(H,54,59)(H,55,60)(H,61,62)/t40-/m0/s1
• InChIKey: VGDHSTAWMIZXGR-FAIXQHPJSA-N
• XLogP: 9.14
• TPSA: 236.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.35
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid (CID 135285190) is 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCN(CCCCN(CCCNC(=O)CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid?

The InChIKey is VGDHSTAWMIZXGR-FAIXQHPJSA-N. The full InChI is InChI=1S/C52H95N5O13/c1-49(2,3)67-45(63)29-23-21-19-17-15-13-14-16-18-20-22-28-43(60)55-40(46(64)68-50(4,5)6)30-31-41(58)53-34-26-38-56(47(65)69-51(7,8)9)36-24-25-37-57(48(66)70-52(10,11)12)39-27-35-54-42(59)32-33-44(61)62/h40H,13-39H2,1-12H3,(H,53,58)(H,54,59)(H,55,60)(H,61,62)/t40-/m0/s1.

What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid?

4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid has a molecular weight of 998.35 g/mol, XLogP of 9.14, 35 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 135285190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).