(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde

C20H33N3O4 — CID 172579690

IUPAC(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)CCCCCC[C@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C20H33N3O4/c1-13(2)9-17-20(27)22-15(12-24)10-16-14(11-21-19(16)26)7-5-3-4-6-8-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15-,16+,17-/m0/s1
InChIKeyIHOLMCKBMVUATB-NXOAAHMSSA-N
MW379.50 g/mol
LogP1.31
Rot. Bonds3

About (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde

(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde (PubChem CID 172579690) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde
PubChem CID172579690
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)CCCCCC[C@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C20H33N3O4/c1-13(2)9-17-20(27)22-15(12-24)10-16-14(11-21-19(16)26)7-5-3-4-6-8-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15-,16+,17-/m0/s1
InChIKeyIHOLMCKBMVUATB-NXOAAHMSSA-N
XLogP1.31
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde?
The IUPAC name of (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde (CID 172579690) is (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde.
What is the SMILES notation for (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde?
The canonical SMILES for (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde is CC(C)C[C@@H]1NC(=O)CCCCCC[C@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O.
What is the InChIKey of (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde?
The InChIKey is IHOLMCKBMVUATB-NXOAAHMSSA-N. The full InChI is InChI=1S/C20H33N3O4/c1-13(2)9-17-20(27)22-15(12-24)10-16-14(11-21-19(16)26)7-5-3-4-6-8-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15-,16+,17-/m0/s1.
What are the key properties of (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde?
(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde has a molecular weight of 379.50 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde is sourced from PubChem (CID 172579690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).