2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C34H39Cl2F3N4O9S — CID 118232335

IUPAC2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)OCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C34H39Cl2F3N4O9S/c1-16-17(2)28(18(3)23-15-33(5,6)52-26(16)23)53(47,48)43-32(40)41-9-7-8-25(42-19(4)44)31(46)50-11-10-49-30(45)22-13-20-12-21(35)14-24(36)27(20)51-29(22)34(37,38)39/h12-14,25,29H,7-11,15H2,1-6H3,(H,42,44)(H3,40,41,43)/t25-,29-/m0/s1
InChIKeyCQRIFWQZRVUIPG-SVEHJYQDSA-N
MW807.67 g/mol
LogP5.00
Rot. Bonds12

About 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 118232335) has the molecular formula C34H39Cl2F3N4O9S and a molecular weight of 807.67 g/mol. Its IUPAC name is 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID118232335
Molecular FormulaC34H39Cl2F3N4O9S
Molecular Weight807.67 g/mol
Exact Mass806.18
IUPAC Name2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)OCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F
InChIInChI=1S/C34H39Cl2F3N4O9S/c1-16-17(2)28(18(3)23-15-33(5,6)52-26(16)23)53(47,48)43-32(40)41-9-7-8-25(42-19(4)44)31(46)50-11-10-49-30(45)22-13-20-12-21(35)14-24(36)27(20)51-29(22)34(37,38)39/h12-14,25,29H,7-11,15H2,1-6H3,(H,42,44)(H3,40,41,43)/t25-,29-/m0/s1
InChIKeyCQRIFWQZRVUIPG-SVEHJYQDSA-N
XLogP5.00
TPSA184.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.67
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 118232335) is 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CC(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2)C(=O)OCCOC(=O)C1=Cc2cc(Cl)cc(Cl)c2O[C@@H]1C(F)(F)F.
What is the InChIKey of 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is CQRIFWQZRVUIPG-SVEHJYQDSA-N. The full InChI is InChI=1S/C34H39Cl2F3N4O9S/c1-16-17(2)28(18(3)23-15-33(5,6)52-26(16)23)53(47,48)43-32(40)41-9-7-8-25(42-19(4)44)31(46)50-11-10-49-30(45)22-13-20-12-21(35)14-24(36)27(20)51-29(22)34(37,38)39/h12-14,25,29H,7-11,15H2,1-6H3,(H,42,44)(H3,40,41,43)/t25-,29-/m0/s1.
What are the key properties of 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 807.67 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-acetamido-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]pentanoyl]oxyethyl (2S)-6,8-dichloro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 118232335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).