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)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

C40H55N3O7S — CID 58988331

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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-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 58988331) has the molecular formula C40H55N3O7S and a molecular weight of 721.96 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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-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: 58988331
• Molecular Formula: C40H55N3O7S
• Molecular Weight: 721.96 g/mol
• Exact Mass: 721.38
• 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)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• SMILES: CC(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/C40H55N3O7S/c1-26(2)13-11-16-27(3)14-9-10-15-28(4)17-12-18-29(5)19-20-31-30(6)37(46)34(23-40(31,7)8)50-36(45)24-42-38(47)33(25-51)43-35(44)22-21-32(41)39(48)49/h9-20,32-34,51H,21-25,41H2,1-8H3,(H,42,47)(H,43,44)(H,48,49)/b10-9+,16-11+,17-12+,20-19+,27-14+,28-15+,29-18+
• InChIKey: BTGKKBBWBKWADS-QFDIOXLNSA-N
• XLogP: 5.97
• TPSA: 164.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.96
LogP ≤ 5	5.97
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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (CID 58988331) 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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-1,3,5,7,9,11,13,15-octaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is CC(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)-3,7,12,16-tetramethylheptadeca-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 BTGKKBBWBKWADS-QFDIOXLNSA-N. The full InChI is InChI=1S/C40H55N3O7S/c1-26(2)13-11-16-27(3)14-9-10-15-28(4)17-12-18-29(5)19-20-31-30(6)37(46)34(23-40(31,7)8)50-36(45)24-42-38(47)33(25-51)43-35(44)22-21-32(41)39(48)49/h9-20,32-34,51H,21-25,41H2,1-8H3,(H,42,47)(H,43,44)(H,48,49)/b10-9+,16-11+,17-12+,20-19+,27-14+,28-15+,29-18+.

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)-3,7,12,16-tetramethylheptadeca-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)-3,7,12,16-tetramethylheptadeca-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 721.96 g/mol, XLogP of 5.97, 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)-3,7,12,16-tetramethylheptadeca-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 58988331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).