Ac-Gln-Leu-D-Arg-thiazol-2-yl

C22H36N8O5S — CID 127042542

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)C1=NC=CS1)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChIInChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1
InChIKeyDXOAHXROMGLONQ-PMPSAXMXSA-N
MW524.60 g/mol
LogP-0.80
Rot. Bonds16

About Ac-Gln-Leu-D-Arg-thiazol-2-yl

Ac-Gln-Leu-D-Arg-thiazol-2-yl (PubChem CID 127042542) has the molecular formula C22H36N8O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound NameAc-Gln-Leu-D-Arg-thiazol-2-yl
PubChem CID127042542
Molecular FormulaC22H36N8O5S
Molecular Weight524.60 g/mol
Exact Mass524.25
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC(C)C[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)C1=NC=CS1)NC(=O)[C@H](CCC(=O)N)NC(=O)C
InChIInChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1
InChIKeyDXOAHXROMGLONQ-PMPSAXMXSA-N
XLogP-0.80
TPSA253.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity818

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-0.80
H-Bond Donors ≤ 56
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

Ac-Lys-Gln-Leu-Arg-thiazol-2-yl
CID 118721642
Ac-Arg-Gln-Leu-Arg-thiazol-2-yl
CID 118721647
Ac-Ser-Gln-Leu-Arg-thiazol-2-yl
CID 118721648
Ac-Lys-Arg-Leu-Arg-thiazol-2-yl
CID 118721649
Ac-Ser-Arg-Leu-Arg-thiazol-2-yl
CID 118721656
Ac-Thr-Lys-Leu-Arg-thiazol-2-yl
CID 118721657
Ac-Arg-Lys-Leu-Arg-thiazol-2-yl
CID 118721659
Ac-Lys-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042186
Glycinamide, D-arginyl-N-[(1S)-4-[(aminoiminomethyl)amino]-1-(2-thiazolylcarbonyl)butyl]-
CID 9933675
2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376514
2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376700
2-[(S)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376731

Frequently Asked Questions

What is the IUPAC name of Ac-Gln-Leu-D-Arg-thiazol-2-yl?
The IUPAC name of Ac-Gln-Leu-D-Arg-thiazol-2-yl (CID 127042542) is (2S)-2-acetamido-N-[(2S)-1-[[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for Ac-Gln-Leu-D-Arg-thiazol-2-yl?
The canonical SMILES for Ac-Gln-Leu-D-Arg-thiazol-2-yl is CC(C)C[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)C1=NC=CS1)NC(=O)[C@H](CCC(=O)N)NC(=O)C.
What is the InChIKey of Ac-Gln-Leu-D-Arg-thiazol-2-yl?
The InChIKey is DXOAHXROMGLONQ-PMPSAXMXSA-N. The full InChI is InChI=1S/C22H36N8O5S/c1-12(2)11-16(30-19(34)15(28-13(3)31)6-7-17(23)32)20(35)29-14(5-4-8-27-22(24)25)18(33)21-26-9-10-36-21/h9-10,12,14-16H,4-8,11H2,1-3H3,(H2,23,32)(H,28,31)(H,29,35)(H,30,34)(H4,24,25,27)/t14-,15+,16+/m1/s1.
What are the key properties of Ac-Gln-Leu-D-Arg-thiazol-2-yl?
Ac-Gln-Leu-D-Arg-thiazol-2-yl has a molecular weight of 524.60 g/mol, XLogP of -0.80, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-Gln-Leu-D-Arg-thiazol-2-yl is sourced from PubChem (CID 127042542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).