(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid

C18H30N4O7 — CID 134150946

IUPAC(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
SMILESC[C@@]1(N)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C18H30N4O7/c1-18(19)11-29-8-3-2-7-28-10-12(16(25)26)21-15(24)13-5-4-6-22(13)14(23)9-20-17(18)27/h12-13H,2-11,19H2,1H3,(H,20,27)(H,21,24)(H,25,26)/t12-,13-,18+/m0/s1
InChIKeyCGDMBVIRDXHBBS-ZJNRKIDTSA-N
MW414.46 g/mol
LogP-1.79
Rot. Bonds1

About (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid

(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid (PubChem CID 134150946) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid.

Molecular Properties

Compound Name(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
PubChem CID134150946
Molecular FormulaC18H30N4O7
Molecular Weight414.46 g/mol
Exact Mass414.21
IUPAC Name(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid
SMILESC[C@@]1(N)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIInChI=1S/C18H30N4O7/c1-18(19)11-29-8-3-2-7-28-10-12(16(25)26)21-15(24)13-5-4-6-22(13)14(23)9-20-17(18)27/h12-13H,2-11,19H2,1H3,(H,20,27)(H,21,24)(H,25,26)/t12-,13-,18+/m0/s1
InChIKeyCGDMBVIRDXHBBS-ZJNRKIDTSA-N
XLogP-1.79
TPSA160.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The IUPAC name of (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid (CID 134150946) is (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid.
What is the SMILES notation for (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The canonical SMILES for (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid is C[C@@]1(N)COCCCCOC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O.
What is the InChIKey of (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
The InChIKey is CGDMBVIRDXHBBS-ZJNRKIDTSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-18(19)11-29-8-3-2-7-28-10-12(16(25)26)21-15(24)13-5-4-6-22(13)14(23)9-20-17(18)27/h12-13H,2-11,19H2,1H3,(H,20,27)(H,21,24)(H,25,26)/t12-,13-,18+/m0/s1.
What are the key properties of (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid?
(6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of -1.79, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15S,18S)-6-amino-6-methyl-2,5,17-trioxo-8,13-dioxa-1,4,16-triazabicyclo[16.3.0]henicosane-15-carboxylic acid is sourced from PubChem (CID 134150946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).