tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate

C46H58N8O9S — CID 24854452

About tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate (PubChem CID 24854452) has the molecular formula C46H58N8O9S and a molecular weight of 899.08 g/mol. Its IUPAC name is tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate
• PubChem CID: 24854452
• Molecular Formula: C46H58N8O9S
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.40
• IUPAC Name: tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H](Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC2=O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C46H58N8O9S/c1-26-27(2)39(28(3)32-23-46(7,8)62-38(26)32)64(60,61)53-43(47)48-20-14-18-33-41(57)52-35(22-30-25-54(44(59)63-45(4,5)6)36-19-13-12-17-31(30)36)40(56)49-24-37(55)50-34(42(58)51-33)21-29-15-10-9-11-16-29/h9-13,15-17,19,25,33-35H,14,18,20-24H2,1-8H3,(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H3,47,48,53)/t33-,34+,35+/m0/s1
• InChIKey: WCUHFWMUKGBVRZ-BMPTZRATSA-N
• XLogP: 3.51
• TPSA: 241.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate (CID 24854452) is tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H](Cc3cn(C(=O)OC(C)(C)C)c4ccccc34)NC2=O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate?

The InChIKey is WCUHFWMUKGBVRZ-BMPTZRATSA-N. The full InChI is InChI=1S/C46H58N8O9S/c1-26-27(2)39(28(3)32-23-46(7,8)62-38(26)32)64(60,61)53-43(47)48-20-14-18-33-41(57)52-35(22-30-25-54(44(59)63-45(4,5)6)36-19-13-12-17-31(30)36)40(56)49-24-37(55)50-34(42(58)51-33)21-29-15-10-9-11-16-29/h9-13,15-17,19,25,33-35H,14,18,20-24H2,1-8H3,(H,49,56)(H,50,55)(H,51,58)(H,52,57)(H3,47,48,53)/t33-,34+,35+/m0/s1.

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

tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate has a molecular weight of 899.08 g/mol, XLogP of 3.51, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(2R,8R,11S)-11-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-8-benzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 24854452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).