tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate

C45H65N7O9S — CID 10985774

About tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate

tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate (PubChem CID 10985774) has the molecular formula C45H65N7O9S and a molecular weight of 880.12 g/mol. Its IUPAC name is tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate
• PubChem CID: 10985774
• Molecular Formula: C45H65N7O9S
• Molecular Weight: 880.12 g/mol
• Exact Mass: 879.46
• IUPAC Name: tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate
• SMILES: C/C1=C/[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H]1C(C)C
• InChI: InChI=1S/C45H65N7O9S/c1-25(2)37-26(3)20-31(21-30-16-13-12-14-17-30)49-41(56)34(22-36(54)60-44(7,8)9)50-35(53)24-48-40(55)33(51-42(37)57)18-15-19-47-43(46)52-62(58,59)39-28(5)27(4)38-32(29(39)6)23-45(10,11)61-38/h12-14,16-17,20,25,31,33-34,37H,15,18-19,21-24H2,1-11H3,(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H3,46,47,52)/b26-20-/t31-,33-,34-,37-/m0/s1
• InChIKey: RJOFAWMGOLJGRH-QJKHAOFPSA-N
• XLogP: 3.48
• TPSA: 236.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.12
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate (CID 10985774) is tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate is C/C1=C/[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@H]1C(C)C.

What is the InChIKey of tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate?

The InChIKey is RJOFAWMGOLJGRH-QJKHAOFPSA-N. The full InChI is InChI=1S/C45H65N7O9S/c1-25(2)37-26(3)20-31(21-30-16-13-12-14-17-30)49-41(56)34(22-36(54)60-44(7,8)9)50-35(53)24-48-40(55)33(51-42(37)57)18-15-19-47-43(46)52-62(58,59)39-28(5)27(4)38-32(29(39)6)23-45(10,11)61-38/h12-14,16-17,20,25,31,33-34,37H,15,18-19,21-24H2,1-11H3,(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H3,46,47,52)/b26-20-/t31-,33-,34-,37-/m0/s1.

What are the key properties of tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate?

tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate has a molecular weight of 880.12 g/mol, XLogP of 3.48, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S,9S,12S,13Z,15R)-9-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-15-benzyl-13-methyl-2,5,8,11-tetraoxo-12-propan-2-yl-1,4,7,10-tetrazacyclopentadec-13-en-3-yl]acetate is sourced from PubChem (CID 10985774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).