[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium

C21H37N6O5S+ — CID 140656424

IUPAC[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium
SMILESCc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/p+1/t13-,14-/m0/s1
InChIKeyQQJGLCLQLWYIBT-KBPBESRZSA-O
MW485.63 g/mol
LogP0.38
Rot. Bonds11

About [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium

[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium (PubChem CID 140656424) has the molecular formula C21H37N6O5S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium
PubChem CID140656424
Molecular FormulaC21H37N6O5S+
Molecular Weight485.63 g/mol
Exact Mass485.25
IUPAC Name[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium
SMILESCc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)O
InChIInChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/p+1/t13-,14-/m0/s1
InChIKeyQQJGLCLQLWYIBT-KBPBESRZSA-O
XLogP0.38
TPSA183.63 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

5-(diaminomethylideneamino)-2-[[2-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 123287985
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
5-(diaminomethylideneamino)-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3833495
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 43630699
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961
2-[(2-amino-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-methoxypropanoic acid
CID 81078004
(2R)-4-methyl-2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 119363922
tert-butyl N-[(1R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]carbamate
CID 134338437
tert-butyl N-[(1S)-1-(5-amino-1,3,4-oxadiazol-2-yl)-3-methylbutyl]carbamate
CID 139227792
5-[(1-ethoxy-1-oxopropan-2-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 141292259
6-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 85448839

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium (CID 140656424) is [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium is Cc1nc([C@H](CC(C)C)NC(=O)OC(C)(C)C)sc1C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)O.
What is the InChIKey of [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium?
The InChIKey is QQJGLCLQLWYIBT-KBPBESRZSA-O. The full InChI is InChI=1S/C21H36N6O5S/c1-11(2)10-14(27-20(31)32-21(4,5)6)17-25-12(3)15(33-17)16(28)26-13(18(29)30)8-7-9-24-19(22)23/h11,13-14H,7-10H2,1-6H3,(H,26,28)(H,27,31)(H,29,30)(H4,22,23,24)/p+1/t13-,14-/m0/s1.
What are the key properties of [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium?
[(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium has a molecular weight of 485.63 g/mol, XLogP of 0.38, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-carboxy-4-[[4-methyl-2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-thiazole-5-carbonyl]amino]butyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 140656424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).