N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

C23H31N3O6S — CID 155987407

IUPACN-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5[nH]c(=O)oc5c4)OCCC31C2
InChIInChI=1S/C23H31N3O6S/c1-13(27)25-20-22(2,3)14-10-16-18(31-9-7-23(16,20)12-14)6-8-24-33(29,30)15-4-5-17-19(11-15)32-21(28)26-17/h4-5,11,14,16,18,20,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t14-,16-,18-,20-,23?/m1/s1
InChIKeyTZNMQOGOJUCEOX-VMPSGNBVSA-N
MW477.58 g/mol
LogP2.14
Rot. Bonds6

About N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide

N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (PubChem CID 155987407) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.

Molecular Properties

Compound NameN-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
PubChem CID155987407
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide
SMILESCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5[nH]c(=O)oc5c4)OCCC31C2
InChIInChI=1S/C23H31N3O6S/c1-13(27)25-20-22(2,3)14-10-16-18(31-9-7-23(16,20)12-14)6-8-24-33(29,30)15-4-5-17-19(11-15)32-21(28)26-17/h4-5,11,14,16,18,20,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t14-,16-,18-,20-,23?/m1/s1
InChIKeyTZNMQOGOJUCEOX-VMPSGNBVSA-N
XLogP2.14
TPSA130.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The IUPAC name of N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide (CID 155987407) is N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide.
What is the SMILES notation for N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The canonical SMILES for N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is CC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNS(=O)(=O)c4ccc5[nH]c(=O)oc5c4)OCCC31C2.
What is the InChIKey of N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
The InChIKey is TZNMQOGOJUCEOX-VMPSGNBVSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-13(27)25-20-22(2,3)14-10-16-18(31-9-7-23(16,20)12-14)6-8-24-33(29,30)15-4-5-17-19(11-15)32-21(28)26-17/h4-5,11,14,16,18,20,24H,6-10,12H2,1-3H3,(H,25,27)(H,26,28)/t14-,16-,18-,20-,23?/m1/s1.
What are the key properties of N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide?
N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide has a molecular weight of 477.58 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,8R,10R)-9,9-dimethyl-5-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]ethyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]acetamide is sourced from PubChem (CID 155987407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).