(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde

C20H33N3O4 — CID 172579669

IUPAC(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)CCCCC[C@@H]2CCNC(=O)[C@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C20H33N3O4/c1-13(2)10-17-20(27)22-15(12-24)11-16-14(8-9-21-19(16)26)6-4-3-5-7-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15+,16+,17+/m1/s1
InChIKeyRVCDZEGUENNPAR-QZWWFDLISA-N
MW379.50 g/mol
LogP1.31
Rot. Bonds3

About (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde

(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde (PubChem CID 172579669) has the molecular formula C20H33N3O4 and a molecular weight of 379.50 g/mol. Its IUPAC name is (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde.

Molecular Properties

Compound Name(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde
PubChem CID172579669
Molecular FormulaC20H33N3O4
Molecular Weight379.50 g/mol
Exact Mass379.25
IUPAC Name(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde
SMILESCC(C)C[C@@H]1NC(=O)CCCCC[C@@H]2CCNC(=O)[C@H]2C[C@@H](C=O)NC1=O
InChIInChI=1S/C20H33N3O4/c1-13(2)10-17-20(27)22-15(12-24)11-16-14(8-9-21-19(16)26)6-4-3-5-7-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15+,16+,17+/m1/s1
InChIKeyRVCDZEGUENNPAR-QZWWFDLISA-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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Related Compounds

(1R,3S,6S,15R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[13.3.0]octadecane-3-carbaldehyde
CID 172579690
(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
1-cyclohexyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64958879
2-(2-methylpropyl)-3,11,15-trioxo-1,4,10-triazacyclopentadecane-5-carboxamide
CID 175712430
(3R,6S)-3,6-bis(2-methylpropyl)piperazine-2,5-dione
CID 23278156
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
3-cyclobutylpyrrolidin-2-one
CID 105428038
2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
CID 10580011
(3R,7S,10R,14S)-7,14-bis(2-methylpropyl)-3,10-bis(sulfanylmethyl)-1,4,8,11-tetrazacyclotetradecane-2,5,9,12-tetrone
CID 174179474
9-benzyl-6-(2-methylpropyl)-4,7,15-triazabicyclo[11.3.0]hexadecane-5,8,16-trione
CID 172579429
3,6-bis(2-methylpropyl)-1,4,7-oxadiazonane-2,5,8-trione
CID 23524566
2-cyclopentyl-3-(2-methoxypropyl)-5-(2-methylpropyl)imidazolidin-4-one
CID 102702037

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde?
The IUPAC name of (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde (CID 172579669) is (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde.
What is the SMILES notation for (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde?
The canonical SMILES for (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde is CC(C)C[C@@H]1NC(=O)CCCCC[C@@H]2CCNC(=O)[C@H]2C[C@@H](C=O)NC1=O.
What is the InChIKey of (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde?
The InChIKey is RVCDZEGUENNPAR-QZWWFDLISA-N. The full InChI is InChI=1S/C20H33N3O4/c1-13(2)10-17-20(27)22-15(12-24)11-16-14(8-9-21-19(16)26)6-4-3-5-7-18(25)23-17/h12-17H,3-11H2,1-2H3,(H,21,26)(H,22,27)(H,23,25)/t14-,15+,16+,17+/m1/s1.
What are the key properties of (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde?
(1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]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 (1S,3S,6S,14R)-6-(2-methylpropyl)-5,8,18-trioxo-4,7,17-triazabicyclo[12.4.0]octadecane-3-carbaldehyde is sourced from PubChem (CID 172579669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).