2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

C38H51N3O7S — CID 59304145

About 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (PubChem CID 59304145) has the molecular formula C38H51N3O7S and a molecular weight of 693.91 g/mol. Its IUPAC name is 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• PubChem CID: 59304145
• Molecular Formula: C38H51N3O7S
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.34
• IUPAC Name: 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• SMILES: C=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)CC1(C)C
• InChI: InChI=1S/C38H51N3O7S/c1-8-9-13-25(2)14-10-11-15-26(3)16-12-17-27(4)18-19-29-28(5)35(44)32(22-38(29,6)7)48-34(43)23-40-36(45)31(24-49)41-33(42)21-20-30(39)37(46)47/h8-19,30-32,49H,1,20-24,39H2,2-7H3,(H,40,45)(H,41,42)(H,46,47)/b11-10+,13-9+,16-12+,19-18+,25-14+,26-15+,27-17+
• InChIKey: NTZKSHMLRSTFTL-SNJDYZMBSA-N
• XLogP: 5.19
• TPSA: 164.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The IUPAC name of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (CID 59304145) is 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid.

What is the SMILES notation for 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The canonical SMILES for 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is C=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)C(OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)CC1(C)C.

What is the InChIKey of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The InChIKey is NTZKSHMLRSTFTL-SNJDYZMBSA-N. The full InChI is InChI=1S/C38H51N3O7S/c1-8-9-13-25(2)14-10-11-15-26(3)16-12-17-27(4)18-19-29-28(5)35(44)32(22-38(29,6)7)48-34(43)23-40-36(45)31(24-49)41-33(42)21-20-30(39)37(46)47/h8-19,30-32,49H,1,20-24,39H2,2-7H3,(H,40,45)(H,41,42)(H,46,47)/b11-10+,13-9+,16-12+,19-18+,25-14+,26-15+,27-17+.

What are the key properties of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid has a molecular weight of 693.91 g/mol, XLogP of 5.19, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E)-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 59304145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).