2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid

C34H44N8O10S — CID 102016029

About 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid

2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid (PubChem CID 102016029) has the molecular formula C34H44N8O10S and a molecular weight of 756.84 g/mol. Its IUPAC name is 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid
• PubChem CID: 102016029
• Molecular Formula: C34H44N8O10S
• Molecular Weight: 756.84 g/mol
• Exact Mass: 756.29
• IUPAC Name: 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)/C=C/c3cccc(c3)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)c(C)c1C
• InChI: InChI=1S/C34H44N8O10S/c1-19-13-26(52-4)20(2)21(3)31(19)53(50,51)42-34(35)36-12-6-9-24-32(48)39-18-29(45)41-25(15-30(46)47)33(49)38-16-23-8-5-7-22(14-23)10-11-27(43)37-17-28(44)40-24/h5,7-8,10-11,13-14,24-25H,6,9,12,15-18H2,1-4H3,(H,37,43)(H,38,49)(H,39,48)(H,40,44)(H,41,45)(H,46,47)(H3,35,36,42)/b11-10+/t24-,25-/m0/s1
• InChIKey: VOXMVTCBOKWYAZ-VEJRGLATSA-N
• XLogP: -0.99
• TPSA: 276.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.84
LogP ≤ 5	-0.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid?

The IUPAC name of 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid (CID 102016029) is 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid.

What is the SMILES notation for 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid?

The canonical SMILES for 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)/C=C/c3cccc(c3)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC2=O)c(C)c1C.

What is the InChIKey of 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid?

The InChIKey is VOXMVTCBOKWYAZ-VEJRGLATSA-N. The full InChI is InChI=1S/C34H44N8O10S/c1-19-13-26(52-4)20(2)21(3)31(19)53(50,51)42-34(35)36-12-6-9-24-32(48)39-18-29(45)41-25(15-30(46)47)33(49)38-16-23-8-5-7-22(14-23)10-11-27(43)37-17-28(44)40-24/h5,7-8,10-11,13-14,24-25H,6,9,12,15-18H2,1-4H3,(H,37,43)(H,38,49)(H,39,48)(H,40,44)(H,41,45)(H,46,47)(H3,35,36,42)/b11-10+/t24-,25-/m0/s1.

What are the key properties of 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid?

2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid has a molecular weight of 756.84 g/mol, XLogP of -0.99, 9 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S,17E)-11-[3-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]propyl]-4,7,10,13,16-pentaoxo-3,6,9,12,15-pentazabicyclo[17.3.1]tricosa-1(23),17,19,21-tetraen-5-yl]acetic acid is sourced from PubChem (CID 102016029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).