(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid

C17H27N5O4 — CID 134940631

IUPAC(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)n2cc(nn2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C17H27N5O4/c1-9(2)5-12-15(23)19-13(17(25)26)7-11-8-22(21-20-11)14(6-10(3)4)16(24)18-12/h8-10,12-14H,5-7H2,1-4H3,(H,18,24)(H,19,23)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyNSTHIZMPHRFUAV-IHRRRGAJSA-N
MW365.43 g/mol
LogP0.52
Rot. Bonds5

About (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid

(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid (PubChem CID 134940631) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid
PubChem CID134940631
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Name(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)n2cc(nn2)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C17H27N5O4/c1-9(2)5-12-15(23)19-13(17(25)26)7-11-8-22(21-20-11)14(6-10(3)4)16(24)18-12/h8-10,12-14H,5-7H2,1-4H3,(H,18,24)(H,19,23)(H,25,26)/t12-,13-,14-/m0/s1
InChIKeyNSTHIZMPHRFUAV-IHRRRGAJSA-N
XLogP0.52
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid?
The IUPAC name of (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid (CID 134940631) is (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid.
What is the SMILES notation for (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid?
The canonical SMILES for (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)n2cc(nn2)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid?
The InChIKey is NSTHIZMPHRFUAV-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-9(2)5-12-15(23)19-13(17(25)26)7-11-8-22(21-20-11)14(6-10(3)4)16(24)18-12/h8-10,12-14H,5-7H2,1-4H3,(H,18,24)(H,19,23)(H,25,26)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid?
(2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid has a molecular weight of 365.43 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-2,5-bis(2-methylpropyl)-3,6-dioxo-1,4,7,11,12-pentazabicyclo[8.2.1]trideca-10(13),11-diene-8-carboxylic acid is sourced from PubChem (CID 134940631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).