methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate

C23H39N7O3 — CID 58875229

IUPACmethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)n1cc([C@H](C(C)CC)n2cc([C@@H](NC(C)=O)C(C)CC)nn2)nn1
InChIInChI=1S/C23H39N7O3/c1-8-11-12-20(23(32)33-7)29-14-19(26-27-29)22(16(5)10-3)30-13-18(25-28-30)21(15(4)9-2)24-17(6)31/h13-16,20-22H,8-12H2,1-7H3,(H,24,31)/t15?,16?,20-,21-,22-/m0/s1
InChIKeyPTWLGQMPRFCWIF-YLCVBTHUSA-N
MW461.61 g/mol
LogP3.63
Rot. Bonds13

About methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate

methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate (PubChem CID 58875229) has the molecular formula C23H39N7O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate
PubChem CID58875229
Molecular FormulaC23H39N7O3
Molecular Weight461.61 g/mol
Exact Mass461.31
IUPAC Namemethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)n1cc([C@H](C(C)CC)n2cc([C@@H](NC(C)=O)C(C)CC)nn2)nn1
InChIInChI=1S/C23H39N7O3/c1-8-11-12-20(23(32)33-7)29-14-19(26-27-29)22(16(5)10-3)30-13-18(25-28-30)21(15(4)9-2)24-17(6)31/h13-16,20-22H,8-12H2,1-7H3,(H,24,31)/t15?,16?,20-,21-,22-/m0/s1
InChIKeyPTWLGQMPRFCWIF-YLCVBTHUSA-N
XLogP3.63
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate?
The IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate (CID 58875229) is methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate?
The canonical SMILES for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate is CCCC[C@@H](C(=O)OC)n1cc([C@H](C(C)CC)n2cc([C@@H](NC(C)=O)C(C)CC)nn2)nn1.
What is the InChIKey of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate?
The InChIKey is PTWLGQMPRFCWIF-YLCVBTHUSA-N. The full InChI is InChI=1S/C23H39N7O3/c1-8-11-12-20(23(32)33-7)29-14-19(26-27-29)22(16(5)10-3)30-13-18(25-28-30)21(15(4)9-2)24-17(6)31/h13-16,20-22H,8-12H2,1-7H3,(H,24,31)/t15?,16?,20-,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate?
methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate has a molecular weight of 461.61 g/mol, XLogP of 3.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-acetamido-2-methylbutyl]triazol-1-yl]-2-methylbutyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 58875229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).