[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium

C21H35N4O6S+ — CID 11882555

IUPAC[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@@H](Cc2cccs2)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34N4O6S/c1-11(2)7-14(23-3)19(29)24-15-9-21(31,10-16(26)17(15)27)20(30)25-13(18(22)28)8-12-5-4-6-32-12/h4-6,11,13-17,23,26-27,31H,7-10H2,1-3H3,(H2,22,28)(H,24,29)(H,25,30)/p+1/t13-,14-,15-,16+,17+,21-/m0/s1
InChIKeyAQLPEQFOUHMVMF-MISPRECSSA-O
MW471.60 g/mol
LogP-2.40
Rot. Bonds10

About [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium

[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium (PubChem CID 11882555) has the molecular formula C21H35N4O6S+ and a molecular weight of 471.60 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
PubChem CID11882555
Molecular FormulaC21H35N4O6S+
Molecular Weight471.60 g/mol
Exact Mass471.23
IUPAC Name[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium
SMILESC[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@@H](Cc2cccs2)C(N)=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H34N4O6S/c1-11(2)7-14(23-3)19(29)24-15-9-21(31,10-16(26)17(15)27)20(30)25-13(18(22)28)8-12-5-4-6-32-12/h4-6,11,13-17,23,26-27,31H,7-10H2,1-3H3,(H2,22,28)(H,24,29)(H,25,30)/p+1/t13-,14-,15-,16+,17+,21-/m0/s1
InChIKeyAQLPEQFOUHMVMF-MISPRECSSA-O
XLogP-2.40
TPSA178.59 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium 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 [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The IUPAC name of [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium (CID 11882555) is [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium.
What is the SMILES notation for [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The canonical SMILES for [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium is C[NH2+][C@@H](CC(C)C)C(=O)N[C@H]1C[C@@](O)(C(=O)N[C@@H](Cc2cccs2)C(N)=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?
The InChIKey is AQLPEQFOUHMVMF-MISPRECSSA-O. The full InChI is InChI=1S/C21H34N4O6S/c1-11(2)7-14(23-3)19(29)24-15-9-21(31,10-16(26)17(15)27)20(30)25-13(18(22)28)8-12-5-4-6-32-12/h4-6,11,13-17,23,26-27,31H,7-10H2,1-3H3,(H2,22,28)(H,24,29)(H,25,30)/p+1/t13-,14-,15-,16+,17+,21-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium?
[(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium has a molecular weight of 471.60 g/mol, XLogP of -2.40, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2R,3R,5S)-5-[[(2S)-1-amino-1-oxo-3-thiophen-2-ylpropan-2-yl]carbamoyl]-2,3,5-trihydroxycyclohexyl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium is sourced from PubChem (CID 11882555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).