2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine

C19H27N5O4S2 — CID 15908136

IUPAC2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)c2nccs2)c(C)c1C
InChIInChI=1S/C19H27N5O4S2/c1-11-10-15(28-4)12(2)13(3)17(11)30(26,27)24-19(21)23-7-5-6-14(20)16(25)18-22-8-9-29-18/h8-10,14H,5-7,20H2,1-4H3,(H3,21,23,24)/t14-/m1/s1
InChIKeyWMABLHCESVMCJK-CQSZACIVSA-N
MW453.59 g/mol
LogP1.66
Rot. Bonds9

About 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine

2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine (PubChem CID 15908136) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine.

Molecular Properties

Compound Name2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
PubChem CID15908136
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC Name2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine
SMILESCOc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)c2nccs2)c(C)c1C
InChIInChI=1S/C19H27N5O4S2/c1-11-10-15(28-4)12(2)13(3)17(11)30(26,27)24-19(21)23-7-5-6-14(20)16(25)18-22-8-9-29-18/h8-10,14H,5-7,20H2,1-4H3,(H3,21,23,24)/t14-/m1/s1
InChIKeyWMABLHCESVMCJK-CQSZACIVSA-N
XLogP1.66
TPSA149.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-amino-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoate
CID 90847586
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(3-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11018523
(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-naphthalen-2-ylpropanamide
CID 11734957
(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide
CID 11072247
(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11039711
2-acetamido-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]acetamide
CID 11039306
(2S)-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[[(2R)-2-(benzylsulfonylamino)-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 10855012
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 11767901
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]carbamate
CID 11061620
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11029452
(2R)-N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-phenylpropanamide
CID 11029361
tert-butyl N-[(2S)-1-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 10930666

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine?
The IUPAC name of 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine (CID 15908136) is 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine.
What is the SMILES notation for 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine?
The canonical SMILES for 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)c2nccs2)c(C)c1C.
What is the InChIKey of 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine?
The InChIKey is WMABLHCESVMCJK-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-11-10-15(28-4)12(2)13(3)17(11)30(26,27)24-19(21)23-7-5-6-14(20)16(25)18-22-8-9-29-18/h8-10,14H,5-7,20H2,1-4H3,(H3,21,23,24)/t14-/m1/s1.
What are the key properties of 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine?
2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine has a molecular weight of 453.59 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-amino-5-oxo-5-(1,3-thiazol-2-yl)pentyl]-1-(4-methoxy-2,3,6-trimethylphenyl)sulfonylguanidine is sourced from PubChem (CID 15908136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).