(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C27H26N2O5 — CID 58067168

IUPAC(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCO[C@@H]1[C@@H]2Cc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18(30)21-16-29-22(15-19-9-4-2-5-10-19)27-28(13-8-14-33-27)26(32)23(29)25(24(21)31)34-17-20-11-6-3-7-12-20/h2-7,9-12,16,22,27H,8,13-15,17H2,1H3/t22-,27+/m0/s1
InChIKeyJWSMKEPFPMMABV-WXVAWEFUSA-N
MW458.51 g/mol
LogP3.62
Rot. Bonds6

About (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 58067168) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID58067168
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCO[C@@H]1[C@@H]2Cc1ccccc1
InChIInChI=1S/C27H26N2O5/c1-18(30)21-16-29-22(15-19-9-4-2-5-10-19)27-28(13-8-14-33-27)26(32)23(29)25(24(21)31)34-17-20-11-6-3-7-12-20/h2-7,9-12,16,22,27H,8,13-15,17H2,1H3/t22-,27+/m0/s1
InChIKeyJWSMKEPFPMMABV-WXVAWEFUSA-N
XLogP3.62
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 58067168) is (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N1CCCO[C@@H]1[C@@H]2Cc1ccccc1.
What is the InChIKey of (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is JWSMKEPFPMMABV-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(30)21-16-29-22(15-19-9-4-2-5-10-19)27-28(13-8-14-33-27)26(32)23(29)25(24(21)31)34-17-20-11-6-3-7-12-20/h2-7,9-12,16,22,27H,8,13-15,17H2,1H3/t22-,27+/m0/s1.
What are the key properties of (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 458.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-13-acetyl-2-benzyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 58067168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).