4-Pyrimidinecarboxamide, hexahydro-N-(2-(4-aminocarbonyl)-3-thiazolidinyl)-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl)-2,6-dioxo-1-methyl-, (4S-(4R(R(S*))))-, hydrate (4:3)

HCID 3080378

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Basic information

CAS: 128055-87-8
Standard SMILES: CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CSC[C@H]2C(N)=O)NC1=O
InChIKey: YZOAIMIYGPLRLH-DCAQKATOSA-N
Molecular formula: C16H21N7O5S
Average molar mass: 423.4 g/mol
Monoisotopic mass: 423.13248797

Names & identifiers

Preferred name: 4-Pyrimidinecarboxamide, hexahydro-N-(2-(4-aminocarbonyl)-3-thiazolidinyl)-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl)-2,6-dioxo-1-methyl-, (4S-(4R*(R*(S*))))-, hydrate (4:3)
IUPAC: (4R)-3-[(2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoyl]-1,3-thiazolidine-4-carboxamide

Names & synonyms

128055-87-84-Pyrimidinecarboxamide, hexahydro-N-(2-(4-aminocarbonyl)-3-thiazolidinyl)-1-(1H-imidazol-4-ylmethyl)-2-oxoethyl)-2,6-dioxo-1-methyl-, (4S-(4R*(R*(S*))))-, hydrate (4:3)DTXSID60155787RefChem:296149DTXCID7078278(4S)-N-[(2S)-1-[(4R)-4-Carbamoyl-1,3-thiazolidin-3-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

Database identifiers

CAS: 128055-87-8
PubChem CID: 3080378
DTXSID: DTXSID60155787
Nikkaji: J336.631F

Properties

Computed structural properties

XLogP: -2.4
Topological polar surface area: 196 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 7
Rotatable bonds: 6
Heavy atoms: 29
Formal charge: 0
Complexity: 720

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