N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide

C19H31N7O3S — CID 54559165

IUPACN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCN[C@H]1CN(C)CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nccs2)C1=O
InChIInChI=1S/C19H31N7O3S/c1-13(20)22-6-4-5-14(17(28)18-23-7-10-30-18)24-16(27)12-26-9-8-25(3)11-15(21-2)19(26)29/h7,10,14-15,21H,4-6,8-9,11-12H2,1-3H3,(H2,20,22)(H,24,27)/t14-,15-/m0/s1
InChIKeyZPHZTTVUQNFVRE-GJZGRUSLSA-N
MW437.57 g/mol
LogP-0.67
Rot. Bonds10

About N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide

N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide (PubChem CID 54559165) has the molecular formula C19H31N7O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide
PubChem CID54559165
Molecular FormulaC19H31N7O3S
Molecular Weight437.57 g/mol
Exact Mass437.22
IUPAC NameN-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide
SMILESCN[C@H]1CN(C)CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nccs2)C1=O
InChIInChI=1S/C19H31N7O3S/c1-13(20)22-6-4-5-14(17(28)18-23-7-10-30-18)24-16(27)12-26-9-8-25(3)11-15(21-2)19(26)29/h7,10,14-15,21H,4-6,8-9,11-12H2,1-3H3,(H2,20,22)(H,24,27)/t14-,15-/m0/s1
InChIKeyZPHZTTVUQNFVRE-GJZGRUSLSA-N
XLogP-0.67
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
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-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide (CID 54559165) is N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-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-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide is CN[C@H]1CN(C)CCN(CC(=O)N[C@@H](CCC/N=C(\C)N)C(=O)c2nccs2)C1=O.
What is the InChIKey of N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide?
The InChIKey is ZPHZTTVUQNFVRE-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H31N7O3S/c1-13(20)22-6-4-5-14(17(28)18-23-7-10-30-18)24-16(27)12-26-9-8-25(3)11-15(21-2)19(26)29/h7,10,14-15,21H,4-6,8-9,11-12H2,1-3H3,(H2,20,22)(H,24,27)/t14-,15-/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-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide?
N-[(2S)-5-(1-aminoethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide has a molecular weight of 437.57 g/mol, XLogP of -0.67, 10 rotatable bonds, 3 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-[(6S)-4-methyl-6-(methylamino)-7-oxo-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 54559165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).