2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid

C50H67N3O9S — CID 91506415

About 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (PubChem CID 91506415) has the molecular formula C50H67N3O9S and a molecular weight of 886.16 g/mol. Its IUPAC name is 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• PubChem CID: 91506415
• Molecular Formula: C50H67N3O9S
• Molecular Weight: 886.16 g/mol
• Exact Mass: 885.46
• IUPAC Name: 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid
• SMILES: CC1=C(C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC2C(C)C(=O)C(=O)CC2(C)C)C(C)(C)CC(OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)C1=O
• InChI: InChI=1S/C50H67N3O9S/c1-31(17-13-19-33(3)21-23-37-35(5)45(57)41(54)27-49(37,7)8)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)46(58)42(28-50(38,9)10)62-44(56)29-52-47(59)40(30-63)53-43(55)26-25-39(51)48(60)61/h11-24,35,37,39-40,42,63H,25-30,51H2,1-10H3,(H,52,59)(H,53,55)(H,60,61)/b12-11+,17-13+,18-14+,23-21?,24-22?,31-15+,32-16+,33-19+,34-20+
• InChIKey: KEPJIPREAYUFKZ-SXFGGHTMSA-N
• XLogP: 7.32
• TPSA: 199.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.16
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid (CID 91506415) is 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is CC1=C(C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=CC2C(C)C(=O)C(=O)CC2(C)C)C(C)(C)CC(OC(=O)CNC(=O)C(CS)NC(=O)CCC(N)C(=O)O)C1=O.

What is the InChIKey of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid?

The InChIKey is KEPJIPREAYUFKZ-SXFGGHTMSA-N. The full InChI is InChI=1S/C50H67N3O9S/c1-31(17-13-19-33(3)21-23-37-35(5)45(57)41(54)27-49(37,7)8)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)46(58)42(28-50(38,9)10)62-44(56)29-52-47(59)40(30-63)53-43(55)26-25-39(51)48(60)61/h11-24,35,37,39-40,42,63H,25-30,51H2,1-10H3,(H,52,59)(H,53,55)(H,60,61)/b12-11+,17-13+,18-14+,23-21?,24-22?,31-15+,32-16+,33-19+,34-20+.

What are the key properties of 2-amino-5-oxo-5-[[1-oxo-1-[[2-oxo-2-[3,5,5-trimethyl-2-oxo-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid has a molecular weight of 886.16 g/mol, XLogP of 7.32, 20 rotatable bonds, 5 hydrogen bond donors, and 10 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-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-(2,2,6-trimethyl-4,5-dioxocyclohexyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]amino]-3-sulfanylpropan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 91506415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).