N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide

C21H32N8O4S — CID 59883673

IUPACN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCC/N=C(\C)N)C1=O)C(=O)c1nccs1
InChIInChI=1S/C21H32N8O4S/c1-13(22)24-7-3-5-15(19(32)20-26-9-10-34-20)27-17(30)11-29-12-18(31)28-16(21(29)33)6-4-8-25-14(2)23/h9-10,15-16H,3-8,11-12H2,1-2H3,(H2,22,24)(H2,23,25)(H,27,30)(H,28,31)/t15-,16-/m0/s1
InChIKeyIEXOHYGWPVAMSI-HOTGVXAUSA-N
MW492.61 g/mol
LogP-0.55
Rot. Bonds13

About N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide

N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide (PubChem CID 59883673) has the molecular formula C21H32N8O4S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
PubChem CID59883673
Molecular FormulaC21H32N8O4S
Molecular Weight492.61 g/mol
Exact Mass492.23
IUPAC NameN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide
SMILESC/C(N)=N\CCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCC/N=C(\C)N)C1=O)C(=O)c1nccs1
InChIInChI=1S/C21H32N8O4S/c1-13(22)24-7-3-5-15(19(32)20-26-9-10-34-20)27-17(30)11-29-12-18(31)28-16(21(29)33)6-4-8-25-14(2)23/h9-10,15-16H,3-8,11-12H2,1-2H3,(H2,22,24)(H2,23,25)(H,27,30)(H,28,31)/t15-,16-/m0/s1
InChIKeyIEXOHYGWPVAMSI-HOTGVXAUSA-N
XLogP-0.55
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide?
The IUPAC name of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide (CID 59883673) is N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide is C/C(N)=N\CCC[C@H](NC(=O)CN1CC(=O)N[C@@H](CCC/N=C(\C)N)C1=O)C(=O)c1nccs1.
What is the InChIKey of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide?
The InChIKey is IEXOHYGWPVAMSI-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32N8O4S/c1-13(22)24-7-3-5-15(19(32)20-26-9-10-34-20)27-17(30)11-29-12-18(31)28-16(21(29)33)6-4-8-25-14(2)23/h9-10,15-16H,3-8,11-12H2,1-2H3,(H2,22,24)(H2,23,25)(H,27,30)(H,28,31)/t15-,16-/m0/s1.
What are the key properties of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide?
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide has a molecular weight of 492.61 g/mol, XLogP of -0.55, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 59883673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).