(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde

C25H35N3O4 — CID 172579618

IUPAC(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)C(Cc2ccccc2)CCC[C@@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C25H35N3O4/c1-16(2)11-22-25(32)27-20(15-29)13-21-19(14-26-24(21)31)10-6-9-18(23(30)28-22)12-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-22H,6,9-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)/t18?,19-,20+,21-,22+/m1/s1
InChIKeyOXYUHQUBNWKCHK-DSBNJHONSA-N
MW441.57 g/mol
LogP2.00
Rot. Bonds5

About (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde

(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde (PubChem CID 172579618) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde
PubChem CID172579618
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)C(Cc2ccccc2)CCC[C@@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C25H35N3O4/c1-16(2)11-22-25(32)27-20(15-29)13-21-19(14-26-24(21)31)10-6-9-18(23(30)28-22)12-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-22H,6,9-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)/t18?,19-,20+,21-,22+/m1/s1
InChIKeyOXYUHQUBNWKCHK-DSBNJHONSA-N
XLogP2.00
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde?
The IUPAC name of (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde (CID 172579618) is (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde.
What is the SMILES notation for (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde?
The canonical SMILES for (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde is CC(C)C[C@@H]1NC(=O)C(Cc2ccccc2)CCC[C@@H]2CNC(=O)[C@@H]2C[C@@H](C=O)NC1=O.
What is the InChIKey of (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde?
The InChIKey is OXYUHQUBNWKCHK-DSBNJHONSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-16(2)11-22-25(32)27-20(15-29)13-21-19(14-26-24(21)31)10-6-9-18(23(30)28-22)12-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-22H,6,9-14H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)/t18?,19-,20+,21-,22+/m1/s1.
What are the key properties of (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde?
(1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde has a molecular weight of 441.57 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,13S)-9-benzyl-6-(2-methylpropyl)-5,8,16-trioxo-4,7,15-triazabicyclo[11.3.0]hexadecane-3-carbaldehyde is sourced from PubChem (CID 172579618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).