(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide

C28H42N4O4 — CID 167577239

IUPAC(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N1CCCCCCCCCCc2cc(OC(C)C)cc3c(C(C)=O)nn(c23)CC1=O
InChIInChI=1S/C28H42N4O4/c1-19(2)36-23-16-22-14-12-10-8-6-7-9-11-13-15-31(20(3)28(35)29-5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1
InChIKeyKNZAPSATALXUEN-FQEVSTJZSA-N
MW498.67 g/mol
LogP4.67
Rot. Bonds5

About (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide

(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide (PubChem CID 167577239) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide
PubChem CID167577239
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N1CCCCCCCCCCc2cc(OC(C)C)cc3c(C(C)=O)nn(c23)CC1=O
InChIInChI=1S/C28H42N4O4/c1-19(2)36-23-16-22-14-12-10-8-6-7-9-11-13-15-31(20(3)28(35)29-5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1
InChIKeyKNZAPSATALXUEN-FQEVSTJZSA-N
XLogP4.67
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide?
The IUPAC name of (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide (CID 167577239) is (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide?
The canonical SMILES for (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide is CNC(=O)[C@H](C)N1CCCCCCCCCCc2cc(OC(C)C)cc3c(C(C)=O)nn(c23)CC1=O.
What is the InChIKey of (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide?
The InChIKey is KNZAPSATALXUEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-19(2)36-23-16-22-14-12-10-8-6-7-9-11-13-15-31(20(3)28(35)29-5)25(34)18-32-27(22)24(17-23)26(30-32)21(4)33/h16-17,19-20H,6-15,18H2,1-5H3,(H,29,35)/t20-/m0/s1.
What are the key properties of (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide?
(2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide has a molecular weight of 498.67 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(17-acetyl-13-oxo-20-propan-2-yloxy-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl)-N-methylpropanamide is sourced from PubChem (CID 167577239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).