[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C27H40N4O4S — CID 69236716

IUPAC[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(CCSc2nccn2C)CCC1)(NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H40N4O4S/c1-4-5-14-27(30-25(34)35,22(32)23(33)29-20(2)21-10-7-6-8-11-21)19-26(12-9-13-26)15-18-36-24-28-16-17-31(24)3/h6-8,10-11,16-17,20,22,30,32H,4-5,9,12-15,18-19H2,1-3H3,(H,29,33)(H,34,35)/t20-,22?,27?/m1/s1
InChIKeyLIKUTUVMUNTELH-UNYPOBEMSA-N
MW516.71 g/mol
LogP4.90
Rot. Bonds14

About [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 69236716) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
PubChem CID69236716
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC Name[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCCC(CC1(CCSc2nccn2C)CCC1)(NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C27H40N4O4S/c1-4-5-14-27(30-25(34)35,22(32)23(33)29-20(2)21-10-7-6-8-11-21)19-26(12-9-13-26)15-18-36-24-28-16-17-31(24)3/h6-8,10-11,16-17,20,22,30,32H,4-5,9,12-15,18-19H2,1-3H3,(H,29,33)(H,34,35)/t20-,22?,27?/m1/s1
InChIKeyLIKUTUVMUNTELH-UNYPOBEMSA-N
XLogP4.90
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]cyclobutyl]methyl]carbamic acid
CID 69232695
methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-N-[1-[(1-methylimidazol-2-yl)sulfanylmethyl]cyclobutyl]carbamate
CID 91239704
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
N-(1-phenylethyl)-2-(1-propylimidazol-2-yl)sulfanylacetamide
CID 18085661
(1S)-3-(1-methylimidazol-2-yl)sulfanyl-1-phenylpropan-1-ol
CID 94830596
[1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]-3-[[1-(thieno[3,2-d]pyrimidin-4-yloxymethyl)cyclobutyl]methyl]heptan-3-yl]carbamic acid
CID 69233021
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 134062990
(2,2-dimethylpyrrolidin-1-yl) N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 90714886
[1-[(6-methyl-4-phenylpyridazin-3-yl)oxymethyl]cyclobutyl]methyl N-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 11490056
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]-[[1-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclobutyl]methyl]carbamic acid
CID 69235775
N-[(2R)-butan-2-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 28699058
2-amino-4-(1-methylimidazol-2-yl)sulfanyl-2-phenylbutanamide
CID 116694595

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The IUPAC name of [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 69236716) is [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.
What is the SMILES notation for [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The canonical SMILES for [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCCC(CC1(CCSc2nccn2C)CCC1)(NC(=O)O)C(O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The InChIKey is LIKUTUVMUNTELH-UNYPOBEMSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-4-5-14-27(30-25(34)35,22(32)23(33)29-20(2)21-10-7-6-8-11-21)19-26(12-9-13-26)15-18-36-24-28-16-17-31(24)3/h6-8,10-11,16-17,20,22,30,32H,4-5,9,12-15,18-19H2,1-3H3,(H,29,33)(H,34,35)/t20-,22?,27?/m1/s1.
What are the key properties of [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
[2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 516.71 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]cyclobutyl]methyl]-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 69236716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).