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4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(4-(1-oxopropyl)-1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)

HCID 5748895
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Basic information

CAS
114094-27-8
Standard SMILES
CCC(=O)N1CCN(c2ncc3c(=O)c(C(=O)NC(C(=O)N[C@@H]4C(=O)N5[C@@H]4SC(C)(C)[C@@H]5C(=O)O)c4ccc(O)cc4)c[nH]c3n2)CC1
InChIKey
HBBJDTYURDETBU-RIXUWUERSA-N
Molecular formula
C31H34N8O8S
Average molar mass
678.7 g/mol
Monoisotopic mass
678.22203125

Names & identifiers

Preferred name
4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(4-(1-oxopropyl)-1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)
IUPAC
(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[[5-oxo-2-(4-propanoylpiperazin-1-yl)-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Names & synonyms

114094-27-84-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,5-dihydro-5-oxo-2-(4-(1-oxopropyl)-1-piperazinyl)pyrido(2,3-d)pyrimidin-6-yl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-, (2S-(2-alpha,5-alpha,6-beta(S*))), hydrate (1:3)RefChem:296492DTXSID10921272(2S,5R,6R)-6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(4-propanoylpiperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid6-{[1-Hydroxy-2-({hydroxy[5-oxo-2-(4-propanoylpiperazin-1-yl)-1,5-dihydropyrido[2,3-d]pyrimidin-6-yl]methylidene}amino)-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

Database identifiers

CAS
114094-27-8
PubChem CID
5748895
DTXSID
DTXSID10921272

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
240 Ų
Hydrogen bond donors
5
Hydrogen bond acceptors
13
Rotatable bonds
8
Heavy atoms
48
Formal charge
0
Complexity
1,380

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