4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-6-[[[[[[[3-(methylsulfonyl)-2-oxo-1-imidazolidinyl]carbonyl]amino]carbonyl]amino]phenylacetyl]amino]-7-oxo-, monosodium salt, [2S-[2α,5α,6Β(S*)]]-

C₂₂H₂₅N₆NaO₉S₂CAS 59798-30-0604.58 g/mol

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Amide Carboxylic acid Lactam Sulfide Sulfonamide Urea

Properties

Molecular formula: C₂₂H₂₅N₆NaO₉S₂
Molar mass: 604.58 g/mol
Exact mass: 604.1022 Da
logP: 0.34Crippen estimate
Polar surface area: 213.1 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 6
Stereocentres: R, R, R, Sin SMILES atom order

Identifiers

CAS number

59798-30-0

SMILES

CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C([O-])=O.[Na+]

InChIKey

SQVNWQOKZVCLBL-ZBJAFUORSA-N

InChI

InChI=1S/C22H26N6O9S2.Na/c1-22(2)14(18(31)32)28-16(30)13(17(28)38-22)23-15(29)12(11-7-5-4-6-8-11)24-19(33)25-20(34)26-9-10-27(21(26)35)39(3,36)37;/h4-8,12-14,17H,9-10H2,1-3H3,(H,23,29)(H,31,32)(H2,24,25,33,34);/t12-,13-,14+,17-;/m1./s1

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