2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide

C19H30N10O4S — CID 44376700

IUPACN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESC1C(=O)N[C@@H](C(=O)N1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2)CCCN=C(N)N
InChIInChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12+/m0/s1
InChIKeyUIIAELWWMHGQNR-NWDGAFQWSA-N
MW494.60 g/mol
LogP-2.60
Rot. Bonds13

About 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide

2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide (PubChem CID 44376700) has the molecular formula C19H30N10O4S and a molecular weight of 494.60 g/mol. Its IUPAC name is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
PubChem CID44376700
Molecular FormulaC19H30N10O4S
Molecular Weight494.60 g/mol
Exact Mass494.22
IUPAC NameN-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESC1C(=O)N[C@@H](C(=O)N1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2)CCCN=C(N)N
InChIInChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12+/m0/s1
InChIKeyUIIAELWWMHGQNR-NWDGAFQWSA-N
XLogP-2.60
TPSA266.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity813

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 5-2.60
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-Lys-Arg-Leu-Arg-thiazol-2-yl
CID 118721649
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
(6S,8aS)-2-(3-cyclohexylpropanoyl)-N-[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-6-carboxamide
CID 44338606
2-[(S)-3-(3-Guanidino-propyl)-2-oxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376514
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-Gln-Leu-Arg-thiazol-2-yl
CID 127042541
Ac-Gln-Leu-D-Arg-thiazol-2-yl
CID 127042542
Ac-Leu-Arg-thiazol-2-yl
CID 127042543

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide?
The IUPAC name of 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide (CID 44376700) is N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide?
The canonical SMILES for 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide is C1C(=O)N[C@@H](C(=O)N1CC(=O)N[C@@H](CCCN=C(N)N)C(=O)C2=NC=CS2)CCCN=C(N)N.
What is the InChIKey of 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide?
The InChIKey is UIIAELWWMHGQNR-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H30N10O4S/c20-18(21)25-5-1-3-11(15(32)16-24-7-8-34-16)27-13(30)9-29-10-14(31)28-12(17(29)33)4-2-6-26-19(22)23/h7-8,11-12H,1-6,9-10H2,(H,27,30)(H,28,31)(H4,20,21,25)(H4,22,23,26)/t11-,12+/m0/s1.
What are the key properties of 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide?
2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide has a molecular weight of 494.60 g/mol, XLogP of -2.60, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-3-(3-Guanidino-propyl)-2,5-dioxo-piperazin-1-yl]-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide is sourced from PubChem (CID 44376700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).