(13R,16S)-13-benzyl-22-methoxy-16-propyl-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

C28H34N6O5 — CID 131895558

IUPAC(13R,16S)-13-benzyl-22-methoxy-16-propyl-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
SMILESCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H34N6O5/c1-3-8-22-28(37)31-23(15-19-9-5-4-6-10-19)27(36)29-17-21-18-34(33-32-21)13-7-14-39-25-16-20(26(35)30-22)11-12-24(25)38-2/h4-6,9-12,16,18,22-23H,3,7-8,13-15,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)/t22-,23+/m0/s1
InChIKeyMCNSZQAMKUHBNF-XZOQPEGZSA-N
MW534.62 g/mol
LogP2.01
Rot. Bonds5

About (13R,16S)-13-benzyl-22-methoxy-16-propyl-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

(13R,16S)-13-benzyl-22-methoxy-16-propyl-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 131895558) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is (13R,16S)-13-benzyl-22-methoxy-16-propyl-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(13R,16S)-13-benzyl-22-methoxy-16-propyl-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 CID131895558
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name(13R,16S)-13-benzyl-22-methoxy-16-propyl-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
SMILESCCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C28H34N6O5/c1-3-8-22-28(37)31-23(15-19-9-5-4-6-10-19)27(36)29-17-21-18-34(33-32-21)13-7-14-39-25-16-20(26(35)30-22)11-12-24(25)38-2/h4-6,9-12,16,18,22-23H,3,7-8,13-15,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)/t22-,23+/m0/s1
InChIKeyMCNSZQAMKUHBNF-XZOQPEGZSA-N
XLogP2.01
TPSA136.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 131895558) is (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 CCC[C@@H]1NC(=O)c2ccc(OC)c(c2)OCCCn2cc(nn2)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 MCNSZQAMKUHBNF-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-3-8-22-28(37)31-23(15-19-9-5-4-6-10-19)27(36)29-17-21-18-34(33-32-21)13-7-14-39-25-16-20(26(35)30-22)11-12-24(25)38-2/h4-6,9-12,16,18,22-23H,3,7-8,13-15,17H2,1-2H3,(H,29,36)(H,30,35)(H,31,37)/t22-,23+/m0/s1.
What are the key properties of (13R,16S)-13-benzyl-22-methoxy-16-propyl-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?
(13R,16S)-13-benzyl-22-methoxy-16-propyl-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 534.62 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,16S)-13-benzyl-22-methoxy-16-propyl-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 131895558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).