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

C28H48N12O6S — CID 118721647

IUPAC(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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@H](CCCN=C(N)N)NC(=O)C
InChIInChI=1S/C28H48N12O6S/c1-15(2)14-20(25(46)38-17(6-4-10-35-27(30)31)22(43)26-34-12-13-47-26)40-24(45)19(8-9-21(29)42)39-23(44)18(37-16(3)41)7-5-11-36-28(32)33/h12-13,15,17-20H,4-11,14H2,1-3H3,(H2,29,42)(H,37,41)(H,38,46)(H,39,44)(H,40,45)(H4,30,31,35)(H4,32,33,36)/t17-,18-,19-,20-/m0/s1
InChIKeyRETMNWIAJUVWLF-MUGJNUQGSA-N
MW680.80 g/mol
LogP-2.30
Rot. Bonds22

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

Ac-Arg-Gln-Leu-Arg-thiazol-2-yl (PubChem CID 118721647) has the molecular formula C28H48N12O6S and a molecular weight of 680.80 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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-Arg-Gln-Leu-Arg-thiazol-2-yl
PubChem CID118721647
Molecular FormulaC28H48N12O6S
Molecular Weight680.80 g/mol
Exact Mass680.35
IUPAC Name(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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@H](CCCN=C(N)N)NC(=O)C
InChIInChI=1S/C28H48N12O6S/c1-15(2)14-20(25(46)38-17(6-4-10-35-27(30)31)22(43)26-34-12-13-47-26)40-24(45)19(8-9-21(29)42)39-23(44)18(37-16(3)41)7-5-11-36-28(32)33/h12-13,15,17-20H,4-11,14H2,1-3H3,(H2,29,42)(H,37,41)(H,38,46)(H,39,44)(H,40,45)(H4,30,31,35)(H4,32,33,36)/t17-,18-,19-,20-/m0/s1
InChIKeyRETMNWIAJUVWLF-MUGJNUQGSA-N
XLogP-2.30
TPSA346.00 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms47
Complexity1140

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.80
LogP ≤ 5-2.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

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-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
Ac-Ser-Lys-Leu-Arg-thiazol-2-yl
CID 118721651

Frequently Asked Questions

What is the IUPAC name of Ac-Arg-Gln-Leu-Arg-thiazol-2-yl?
The IUPAC name of Ac-Arg-Gln-Leu-Arg-thiazol-2-yl (CID 118721647) is (2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-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-Arg-Gln-Leu-Arg-thiazol-2-yl?
The canonical SMILES for Ac-Arg-Gln-Leu-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@H](CCCN=C(N)N)NC(=O)C.
What is the InChIKey of Ac-Arg-Gln-Leu-Arg-thiazol-2-yl?
The InChIKey is RETMNWIAJUVWLF-MUGJNUQGSA-N. The full InChI is InChI=1S/C28H48N12O6S/c1-15(2)14-20(25(46)38-17(6-4-10-35-27(30)31)22(43)26-34-12-13-47-26)40-24(45)19(8-9-21(29)42)39-23(44)18(37-16(3)41)7-5-11-36-28(32)33/h12-13,15,17-20H,4-11,14H2,1-3H3,(H2,29,42)(H,37,41)(H,38,46)(H,39,44)(H,40,45)(H4,30,31,35)(H4,32,33,36)/t17-,18-,19-,20-/m0/s1.
What are the key properties of Ac-Arg-Gln-Leu-Arg-thiazol-2-yl?
Ac-Arg-Gln-Leu-Arg-thiazol-2-yl has a molecular weight of 680.80 g/mol, XLogP of -2.30, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Ac-Arg-Gln-Leu-Arg-thiazol-2-yl is sourced from PubChem (CID 118721647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).