(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione

C27H32N6O5 — CID 131939795

IUPAC(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
SMILESCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H32N6O5/c1-3-21-27(36)30-22(14-18-8-5-4-6-9-18)26(35)28-16-20-17-33(32-31-20)12-7-13-38-24-15-19(25(34)29-21)10-11-23(24)37-2/h4-6,8-11,15,17,21-22H,3,7,12-14,16H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)/t21-,22-/m0/s1
InChIKeyCCFUJWMRBIIIDG-VXKWHMMOSA-N
MW520.59 g/mol
LogP1.62
Rot. Bonds4

About (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione

(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione (PubChem CID 131939795) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione.

Molecular Properties

Compound Name(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
PubChem CID131939795
Molecular FormulaC27H32N6O5
Molecular Weight520.59 g/mol
Exact Mass520.24
IUPAC Name(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione
SMILESCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C27H32N6O5/c1-3-21-27(36)30-22(14-18-8-5-4-6-9-18)26(35)28-16-20-17-33(32-31-20)12-7-13-38-24-15-19(25(34)29-21)10-11-23(24)37-2/h4-6,8-11,15,17,21-22H,3,7,12-14,16H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)/t21-,22-/m0/s1
InChIKeyCCFUJWMRBIIIDG-VXKWHMMOSA-N
XLogP1.62
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The IUPAC name of (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione (CID 131939795) is (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione.
What is the SMILES notation for (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The canonical SMILES for (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione is CC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
The InChIKey is CCFUJWMRBIIIDG-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H32N6O5/c1-3-21-27(36)30-22(14-18-8-5-4-6-9-18)26(35)28-16-20-17-33(32-31-20)12-7-13-38-24-15-19(25(34)29-21)10-11-23(24)37-2/h4-6,8-11,15,17,21-22H,3,7,12-14,16H2,1-2H3,(H,28,35)(H,29,34)(H,30,36)/t21-,22-/m0/s1.
What are the key properties of (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione?
(13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione has a molecular weight of 520.59 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,16S)-13-benzyl-16-ethyl-22-methoxy-2-oxa-6,7,8,11,14,17-hexazatricyclo[17.3.1.16,9]tetracosa-1(22),7,9(24),19(23),20-pentaene-12,15,18-trione is sourced from PubChem (CID 131939795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).