4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide

C25H35N3O4 — CID 110153259

IUPAC4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC[C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)cc1
InChIInChI=1S/C25H35N3O4/c1-15(29)27-19-7-5-17(6-8-19)22(31)26-11-9-21-20-13-18-14-25(20,10-12-32-21)23(24(18,3)4)28-16(2)30/h5-8,18,20-21,23H,9-14H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/t18-,20-,21-,23+,25?/m1/s1
InChIKeyJRPBRKIOLNIQJZ-FHSQBBLQSA-N
MW441.57 g/mol
LogP3.11
Rot. Bonds6

About 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide

4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (PubChem CID 110153259) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
PubChem CID110153259
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NCC[C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)cc1
InChIInChI=1S/C25H35N3O4/c1-15(29)27-19-7-5-17(6-8-19)22(31)26-11-9-21-20-13-18-14-25(20,10-12-32-21)23(24(18,3)4)28-16(2)30/h5-8,18,20-21,23H,9-14H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/t18-,20-,21-,23+,25?/m1/s1
InChIKeyJRPBRKIOLNIQJZ-FHSQBBLQSA-N
XLogP3.11
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The IUPAC name of 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (CID 110153259) is 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The canonical SMILES for 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide is CC(=O)Nc1ccc(C(=O)NCC[C@H]2OCCC34C[C@@H](C[C@H]23)C(C)(C)[C@@H]4NC(C)=O)cc1.
What is the InChIKey of 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The InChIKey is JRPBRKIOLNIQJZ-FHSQBBLQSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-15(29)27-19-7-5-17(6-8-19)22(31)26-11-9-21-20-13-18-14-25(20,10-12-32-21)23(24(18,3)4)28-16(2)30/h5-8,18,20-21,23H,9-14H2,1-4H3,(H,26,31)(H,27,29)(H,28,30)/t18-,20-,21-,23+,25?/m1/s1.
What are the key properties of 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide has a molecular weight of 441.57 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide is sourced from PubChem (CID 110153259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).