methyl (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-carboxylate

C18H29N5O4 — CID 134940630

IUPACmethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C18H29N5O4/c1-10(2)6-13-16(24)20-14(18(26)27-5)8-12-9-23(22-21-12)15(7-11(3)4)17(25)19-13/h9-11,13-15H,6-8H2,1-5H3,(H,19,25)(H,20,24)/t13-,14-,15-/m0/s1
InChIKeyMPFBSXDBLIMLGM-KKUMJFAQSA-N
MW379.46 g/mol
LogP0.61
Rot. Bonds5

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 134940630) has the molecular formula C18H29N5O4 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID134940630
Molecular FormulaC18H29N5O4
Molecular Weight379.46 g/mol
Exact Mass379.22
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1
InChIInChI=1S/C18H29N5O4/c1-10(2)6-13-16(24)20-14(18(26)27-5)8-12-9-23(22-21-12)15(7-11(3)4)17(25)19-13/h9-11,13-15H,6-8H2,1-5H3,(H,19,25)(H,20,24)/t13-,14-,15-/m0/s1
InChIKeyMPFBSXDBLIMLGM-KKUMJFAQSA-N
XLogP0.61
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 134940630) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is COC(=O)[C@@H]1Cc2cn(nn2)[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is MPFBSXDBLIMLGM-KKUMJFAQSA-N. The full InChI is InChI=1S/C18H29N5O4/c1-10(2)6-13-16(24)20-14(18(26)27-5)8-12-9-23(22-21-12)15(7-11(3)4)17(25)19-13/h9-11,13-15H,6-8H2,1-5H3,(H,19,25)(H,20,24)/t13-,14-,15-/m0/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 134940630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).